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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0059592

Secondary Accession Numbers

HMDB59592

Metabolite Identification

Common Name

Cholest-5-ene-3-beta,7-alpha-diol

Description

Cholest-5-ene-3-beta,7-alpha-diol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on Cholest-5-ene-3-beta,7-alpha-diol.

Structure

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


  Mrv0541 06301311392D          

 32 35  0  0  0  0            999 V2000
   11.4337   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649   10.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    6.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    7.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    8.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942    9.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0  0  0  0
 22 30  1  6  0  0  0
 23 31  1  6  0  0  0
 25 32  1  1  0  0  0
M  END

HMDB0059592
     RDKit          3D
Cholest-5-ene-3-beta,7-alpha-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 06301311392D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0059592

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(O)C=C2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20?,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <INCHI_KEY>
OYXZMSRRJOYLLO-LOKCBIGLSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.32786004216931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059592
     RDKit          3D
Cholest-5-ene-3-beta,7-alpha-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.8509   -0.6825    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -0.5936   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    0.8708   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -1.2036   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -1.3379   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.2772   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.7192   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6745    1.5996    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.3910    0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7106   -0.6368    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -0.7328    2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    0.1244    1.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815   -0.2473    1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7298    0.3091    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.4782    3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.2766    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.1562    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    0.1440    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.9406   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    0.7382   -0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    0.5478   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.9183   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.0374   -0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9527   -1.3688   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.5322   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6914    0.5761   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.0194   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    0.0235   -0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1784   -1.3486   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863   -0.4952    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572   -1.7118    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428    0.0039   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -1.1748   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    1.2763   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.2132   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    1.3668   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -2.2899    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -0.7801    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.1095   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -2.0115   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.8339   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.2694   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.5217   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    2.2905   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    1.1110    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.3214    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.3626    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.2692    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -1.6377    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.3460    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.7661    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.1946    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.3105    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.3609    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.0047    4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    0.3636    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.8834    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    0.6581    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    2.0042   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1203   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    1.1305   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.5140   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.6042   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.9838   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.0247   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.7695   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -1.3850   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5954    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.3550   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.3714   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.9256   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    2.0432   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.3239   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.8074   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.0653   -0.3178 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
  6  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
 14 16  1  0
 16 17  2  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  9  1  0
 28 12  1  0
 25 13  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  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  6
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      21.343  18.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.788  19.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.907  16.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.498  11.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.645  14.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.904  16.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.403  17.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.462  15.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.456  12.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.579  10.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.455  10.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.402  12.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.771  11.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.717  13.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.842   8.202   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.509   8.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.844  18.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.964  14.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.158   9.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.491   8.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.522  13.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.104  11.404   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.437  11.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.824   9.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.789  10.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.122  10.542   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.068  12.944   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.175   8.140   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.175   8.325   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      14.300   9.877   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.658  12.647   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.687   9.410   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   18                                                       
CONECT    9   10   21                                                       
CONECT   10    9   22                                                       
CONECT   11   13   20                                                       
CONECT   12   14   23                                                       
CONECT   13   11   26                                                       
CONECT   14   12   27                                                       
CONECT   15   19   20                                                       
CONECT   16   19   24                                                       
CONECT   17    1    2    7                                                  
CONECT   18    3    8   21                                                  
CONECT   19   15   16   26                                                  
CONECT   20   11   15   28                                                  
CONECT   21    9   18   27                                                  
CONECT   22   10   25   27   30                                             
CONECT   23   12   25   26   31                                             
CONECT   24   16   25   29                                                  
CONECT   25   22   23   24   32                                             
CONECT   26    4   13   19   23                                             
CONECT   27    5   14   21   22                                             
CONECT   28   20                                                            
CONECT   29   24                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   25                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0059592
HETATM    1  C1  UNL     1      -7.851  -0.683   0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.644  -0.594  -0.890  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.541   0.871  -1.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.501  -1.204  -0.197  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.193  -1.338  -0.808  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.306  -0.277  -1.230  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.711   0.719  -0.345  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.675   1.600   0.425  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.595   0.391   0.543  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.711  -0.637   1.593  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.247  -0.733   2.108  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.566   0.124   1.180  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.981  -0.247   1.001  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.730   0.309   2.230  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.371  -0.478   3.322  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.178   0.277   1.958  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.744   0.156   0.766  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.251   0.144   0.701  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.726   0.941  -0.506  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.074   0.738  -0.678  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.948   0.548  -1.743  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.500   0.918  -1.577  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.917   0.037  -0.462  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.953  -1.369  -1.004  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.549   0.532  -0.154  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.691   0.576  -1.371  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.265   1.019  -1.059  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.281   0.023  -0.093  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.178  -1.349  -0.633  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.486  -0.495   1.132  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.257  -1.712   0.081  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.643   0.004  -0.225  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.020  -1.175  -1.766  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.514   1.276  -1.559  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.710   1.213  -1.765  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.462   1.367  -0.155  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.836  -2.290   0.054  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.492  -0.780   0.856  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.613  -2.110  -0.204  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.387  -2.011  -1.762  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.406  -0.834  -1.739  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.671   0.269  -2.177  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.234   1.522  -1.069  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.253   2.290  -0.220  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.218   1.111   1.224  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.976   2.321   0.981  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.343   1.363   1.110  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.295  -0.269   2.493  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.017  -1.638   1.325  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.145  -0.346   3.120  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.103  -1.766   2.083  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.491   1.195   1.493  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.215  -1.311   1.010  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.420   1.361   2.373  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.659  -0.005   4.155  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.819   0.364   2.860  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.636  -0.883   0.709  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.671   0.658   1.594  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.534   2.004  -0.309  1.00  0.00           H  
HETATM   60  H31 UNL     1       8.314  -0.120  -1.092  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.378   1.131  -2.584  1.00  0.00           H  
HETATM   62  H33 UNL     1       6.045  -0.514  -1.992  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.977   0.604  -2.511  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.371   1.984  -1.355  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.162  -2.025  -0.644  1.00  0.00           H  
HETATM   66  H37 UNL     1       4.979  -1.769  -0.754  1.00  0.00           H  
HETATM   67  H38 UNL     1       3.916  -1.385  -2.119  1.00  0.00           H  
HETATM   68  H39 UNL     1       2.662   1.595   0.194  1.00  0.00           H  
HETATM   69  H40 UNL     1       1.714  -0.355  -1.974  1.00  0.00           H  
HETATM   70  H41 UNL     1       2.105   1.371  -2.038  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.296   0.926  -2.009  1.00  0.00           H  
HETATM   72  H43 UNL     1       0.293   2.043  -0.689  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.068  -1.324  -1.761  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.798  -1.807  -0.312  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.937  -2.065  -0.318  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   28   52
CONECT   13   14   25   53
CONECT   14   15   16   54
CONECT   15   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0059592
     RDKit          3D
Cholest-5-ene-3-beta,7-alpha-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.8509   -0.6825    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -0.5936   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    0.8708   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -1.2036   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -1.3379   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.2772   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.7192   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6745    1.5996    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.3910    0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7106   -0.6368    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -0.7328    2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    0.1244    1.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815   -0.2473    1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7298    0.3091    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.4782    3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.2766    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.1562    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    0.1440    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.9406   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    0.7382   -0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    0.5478   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.9183   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.0374   -0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9527   -1.3688   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.5322   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6914    0.5761   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.0194   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    0.0235   -0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1784   -1.3486   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863   -0.4952    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572   -1.7118    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428    0.0039   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -1.1748   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    1.2763   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.2132   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    1.3668   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -2.2899    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -0.7801    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.1095   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -2.0115   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.8339   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.2694   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.5217   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    2.2905   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    1.1110    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.3214    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.3626    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.2692    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -1.6377    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.3460    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.7661    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.1946    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.3105    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.3609    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.0047    4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    0.3636    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.8834    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    0.6581    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    2.0042   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1203   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    1.1305   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.5140   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.6042   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.9838   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.0247   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.7695   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -1.3850   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5954    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.3550   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.3714   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.9256   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    2.0432   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.3239   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.8074   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.0653   -0.3178 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
  6  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
 14 16  1  0
 16 17  2  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  9  1  0
 28 12  1  0
 25 13  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  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  6
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-5-ene-3-b,7-a-diol	Generator
Cholest-5-ene-3-β,7-α-diol	Generator

Chemical Formula

C₂₇H₄₆O₂

Average Molecular Weight

402.6529

Monoisotopic Molecular Weight

402.349780716

IUPAC Name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(O)C=C2CC(O)CC[C@]12C

InChI Identifier

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20?,21-,22+,23+,24?,25+,26+,27-/m1/s1

InChI Key

OYXZMSRRJOYLLO-LOKCBIGLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
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

Cellular substructure

Membrane (HMDB: HMDB0059592)

Source

Exogenous

Exogenous (HMDB: HMDB0059592)

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	0.00048 g/L	ALOGPS
logP	5.61	ALOGPS
logP	5.96	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.83	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	5	ChemAxon
Refractivity	122.06 m³·mol⁻¹	ChemAxon
Polarizability	51.33 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]+	199.153	31661259
DarkChem	[M-H]-	194.65	31661259
DeepCCS	[M-2H]-	244.238	30932474
DeepCCS	[M+Na]+	220.033	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	205.4	32859911
AllCCS	[M+HCOO]-	207.7	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	8.7 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8443 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3539.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	570.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	277.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	228.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1087.0 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	955.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1855.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	681.7 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	2089.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	621.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	531.5 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

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholest-5-ene-3-beta,7-alpha-diol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(O)C=C2CC(O)CC[C@]12C	2482.2	Standard polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(O)C=C2CC(O)CC[C@]12C	3274.9	Standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(O)C=C2CC(O)CC[C@]12C	3325.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholest-5-ene-3-beta,7-alpha-diol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)C=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3291.0	Semi standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3296.1	Semi standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol,2TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3243.1	Semi standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3528.2	Semi standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3538.4	Semi standard non polar	33892256
Cholest-5-ene-3-beta,7-alpha-diol,2TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3738.0	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 - Cholest-5-ene-3-beta,7-alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1229000000-bbd29b0148240a6e8a34	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6110590000-b66f740fbc107b812df8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 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 - Cholest-5-ene-3-beta,7-alpha-diol 10V, Positive-QTOF	splash10-0f79-0009200000-a31b2c397468b45366b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 20V, Positive-QTOF	splash10-00kr-2129100000-4fac15b3ff2261008e91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 40V, Positive-QTOF	splash10-0a4i-5249000000-b8ddfa6034e8a89a74ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 10V, Negative-QTOF	splash10-0udi-0003900000-554f04a87ac749f5ccde	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 20V, Negative-QTOF	splash10-0ue9-0008900000-b67edccfb405ce918eb1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 40V, Negative-QTOF	splash10-01bi-1009000000-111324aaf6701d08d72a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 10V, Positive-QTOF	splash10-0udi-0004900000-9288fad411a38b9398d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 20V, Positive-QTOF	splash10-0avi-9337200000-e66f19d5695257f4d2ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 40V, Positive-QTOF	splash10-0adi-7931000000-a2cf8613e72e1e129457	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 10V, Negative-QTOF	splash10-0udi-0000900000-079f76b4d985e4b92c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 20V, Negative-QTOF	splash10-0udi-0000900000-079f76b4d985e4b92c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene-3-beta,7-alpha-diol 40V, Negative-QTOF	splash10-0udj-0019600000-41ecc9c69637f280d040	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18546385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22826216

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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Enzymes

Enzyme Details

1. 3 beta-hydroxysteroid dehydrogenase type 7

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: The 3-beta-HSD enzymatic system plays a crucial role in the biosynthesis of all classes of hormonal steroids. HSD VII is active against four 7-alpha-hydroxylated sterols. Does not metabolize several different C(19/21) steroids as substrates. Involved in bile acid synthesis.
Gene Name:: HSD3B7
Uniprot ID:: Q9H2F3
Molecular weight:: 21322.265

Reactions

Cholest-5-ene-3-beta,7-alpha-diol + NAD → 7a-Hydroxy-cholestene-3-one + NADH	details

Showing metabocard for Cholest-5-ene-3-beta,7-alpha-diol (HMDB0059592)

MOL for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

3D MOL for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

3D SDF for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

3D-SDF for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

PDB for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

3D PDB for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

SMILES for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

INCHI for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

Structure for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

3D Structure for HMDB0059592 (Cholest-5-ene-3-beta,7-alpha-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions