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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:02 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029851

Secondary Accession Numbers

HMDB29851

Metabolite Identification

Common Name

27-Deoxy-5alpha-cyprinol

Description

27-Deoxy-5alpha-cyprinol belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a small amount of articles have been published on 27-Deoxy-5alpha-cyprinol.

Structure

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

  Mrv0541 05061304532D          

 31 34  0  0  0  0            999 V2000
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 24  1  0  0  0  0
M  END

HMDB0029851
     RDKit          3D
27-Deoxy-5alpha-cyprinol
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061304532D          

 31 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3

> <INCHI_KEY>
XJZGNVBLVFOSKJ-UHFFFAOYSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67736449442113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.620167761333334

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1481999506883772

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.72619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029851
     RDKit          3D
27-Deoxy-5alpha-cyprinol
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.4910    1.6771    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    1.6104   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763    0.9488   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096    1.6628   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.7290   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    1.3868    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    0.6672   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.7218    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -0.7927    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.6602    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.8941   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.1585   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.0977   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -0.8466   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.8243   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.2470   -2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.0550   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.5727   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.0770   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.5259   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    2.0847   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.3266   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.6689   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.3127    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.4785    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.4471    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.3938    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.5379    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.1590    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -1.5223    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -2.8853    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    2.4959    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    1.6810    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    0.7314    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    2.6229   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.7336   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533   -0.0528   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2733    1.8123   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.6429   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.2564   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.4918    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.4212   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.7216   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.3593    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -1.1660    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.5389    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.1856    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.2199    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -2.6666    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -0.9840   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -2.7398   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.9420   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -3.1812   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.1648   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.1046   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -2.6840   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.6163   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2196   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.8024   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -1.4802    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -0.4506   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.1263    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    1.6045   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    1.5233   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.3485   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.4359    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.6961   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.2546    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.3972    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    1.4078    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.5583    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.3312    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.0655    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.0062    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    0.1411    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.4138    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -3.1851    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -2.9443    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -3.6669    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  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
 15 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
 28 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 26 14  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 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  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.486   8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.849   8.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.078   8.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.445   9.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.182  10.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.848  10.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.515  10.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.344  12.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.850  12.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.091   7.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.585   7.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.645  10.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.663  11.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.572   8.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.819  10.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.486  10.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.849  10.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.139  10.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.121   8.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.183  10.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.620  11.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.602   9.682   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.157  12.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.065   8.858   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.126  11.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.109   9.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.589  10.322   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.153  10.179   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.628   8.401   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.681  13.756   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.035   7.713   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   19                                                       
CONECT   11   10   26                                                       
CONECT   12   18   19                                                       
CONECT   13   18   23                                                       
CONECT   14   22   24                                                       
CONECT   15   16   28                                                       
CONECT   16    1    6   15                                                  
CONECT   17    2    7   20                                                  
CONECT   18   12   13   26                                                  
CONECT   19   10   12   29                                                  
CONECT   20    8   17   27                                                  
CONECT   21    9   25   27                                                  
CONECT   22   14   25   26                                                  
CONECT   23   13   25   30                                                  
CONECT   24   14   27   31                                                  
CONECT   25   21   22   23                                                  
CONECT   26    3   11   18   22                                             
CONECT   27    4   20   21   24                                             
CONECT   28   15                                                            
CONECT   29   19                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0029851
HETATM    1  C1  UNL     1      -6.491   1.677   1.384  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.347   1.610  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.576   0.949  -0.674  1.00  0.00           C  
HETATM    4  O1  UNL     1      -8.710   1.663  -0.346  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.130   0.729  -0.473  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.966   1.387   0.157  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.632   0.667  -0.063  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.644  -0.722   0.486  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.901  -0.793   1.955  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.589  -1.660   0.054  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.583  -1.894  -1.445  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.114  -2.158  -1.716  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.464  -1.098  -0.803  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.869  -0.847  -0.870  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.802  -1.824  -1.516  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.350  -2.247  -2.736  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.116  -1.055  -1.755  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.667  -0.573  -0.450  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.996   0.077  -0.635  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.946   1.526  -0.988  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.207   2.085  -0.806  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.964   2.327  -0.192  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.576   1.669  -0.265  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.710   0.313   0.320  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.327   0.479   1.716  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.443  -0.447   0.497  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.342   0.394   1.107  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.185  -0.538   1.526  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.732  -1.159   2.687  1.00  0.00           O  
HETATM   30  C26 UNL     1      -0.190  -1.522   0.510  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.328  -2.885   0.970  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.880   2.496   1.808  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.537   1.681   1.703  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.037   0.731   1.773  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.181   2.623  -0.498  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.486   0.734  -1.749  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.653  -0.053  -0.160  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.273   1.812  -1.132  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.085   0.643  -1.566  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.397  -0.256  -0.023  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.175   1.492   1.250  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.867   2.421  -0.227  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.425   0.722  -1.139  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.906   1.359   0.414  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.586  -1.166   0.014  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.194  -1.539   2.404  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.889   0.186   2.475  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.916  -1.220   2.221  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.966  -2.667   0.440  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.834  -0.984  -2.028  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.221  -2.740  -1.768  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.050  -1.942  -2.778  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.193  -3.181  -1.418  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.130  -0.165  -1.066  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.040   0.105  -1.477  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.092  -2.684  -0.920  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.505  -1.616  -3.475  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.926  -0.220  -2.468  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.825  -1.802  -2.159  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.826  -1.480   0.191  1.00  0.00           H  
HETATM   61  H30 UNL     1       6.502  -0.451  -1.496  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.684  -0.126   0.237  1.00  0.00           H  
HETATM   63  H32 UNL     1       5.651   1.604  -2.057  1.00  0.00           H  
HETATM   64  H33 UNL     1       7.694   1.523  -0.142  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.936   3.349  -0.626  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.212   2.436   0.869  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.304   1.696  -1.335  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.878   2.255   0.356  1.00  0.00           H  
HETATM   69  H38 UNL     1       4.021  -0.397   2.344  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.879   1.408   2.136  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.413   0.558   1.680  1.00  0.00           H  
HETATM   72  H41 UNL     1       2.688  -1.331   1.107  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.970   1.066   0.307  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.656   1.006   1.948  1.00  0.00           H  
HETATM   75  H44 UNL     1      -0.568   0.141   1.913  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.930  -0.414   3.310  1.00  0.00           H  
HETATM   77  H46 UNL     1       1.260  -3.185   0.516  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.342  -2.944   2.099  1.00  0.00           H  
HETATM   79  H48 UNL     1      -0.423  -3.667   0.690  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    5   35
CONECT    3    4   36   37
CONECT    4   38
CONECT    5    6   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   30   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   30   54
CONECT   14   15   26   55
CONECT   15   16   17   56
CONECT   16   57
CONECT   17   18   58   59
CONECT   18   19   24   60
CONECT   19   20   61   62
CONECT   20   21   22   63
CONECT   21   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   26
CONECT   25   69   70   71
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31
CONECT   31   77   78   79
END

HMDB0029851
     RDKit          3D
27-Deoxy-5alpha-cyprinol
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.4910    1.6771    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    1.6104   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763    0.9488   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096    1.6628   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.7290   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    1.3868    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    0.6672   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.7218    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -0.7927    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.6602    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.8941   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.1585   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.0977   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -0.8466   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.8243   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.2470   -2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.0550   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.5727   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.0770   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.5259   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    2.0847   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.3266   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.6689   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.3127    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.4785    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.4471    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.3938    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.5379    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.1590    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -1.5223    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -2.8853    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    2.4959    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    1.6810    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    0.7314    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    2.6229   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.7336   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533   -0.0528   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2733    1.8123   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.6429   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.2564   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.4918    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.4212   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.7216   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.3593    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -1.1660    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.5389    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.1856    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.2199    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -2.6666    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -0.9840   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -2.7398   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.9420   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -3.1812   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.1648   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.1046   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -2.6840   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.6163   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2196   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.8024   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -1.4802    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -0.4506   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.1263    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    1.6045   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    1.5233   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.3485   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.4359    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.6961   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.2546    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.3972    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    1.4078    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.5583    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.3312    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.0655    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.0062    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    0.1411    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.4138    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -3.1851    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -2.9443    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -3.6669    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  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
 15 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
 28 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 26 14  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 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  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
27-Deoxy-5a-cyprinol	Generator
27-Deoxy-5α-cyprinol	Generator
Cholestane-3,7,12,27-tetrol	MeSH, HMDB
5 beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol	MeSH, HMDB
5beta-Cholestane 3alpha,7alpha,12alpha,27-tetrol	MeSH, HMDB
Cholestane-3,7,12,26-tetrol	MeSH, HMDB
Cholestane-3,7,12,26(27)-tetrol	MeSH, HMDB
Cholestane-3,7,12,26-tetrol, (3alpha,5alpha,7alpha,12alpha)-isomer	MeSH, HMDB
5-CTTL	MeSH, HMDB

Chemical Formula

C₂₇H₄₈O₄

Average Molecular Weight

436.6676

Monoisotopic Molecular Weight

436.355260024

IUPAC Name

14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

Traditional Name

14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

CAS Registry Number

Not Available

SMILES

CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3

InChI Key

XJZGNVBLVFOSKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

26-hydroxysteroid
Tetrahydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sterol (5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029851)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0029851)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029851)

Source

Endogenous

Endogenous (HMDB: HMDB0029851)

Animal

Animal (HMDB: HMDB0029851)

Exogenous

Food

Food (HMDB: HMDB0029851)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0029851)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029851)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029851)

Lipid metabolism pathway (HMDB: HMDB0029851)

Cellular process

Cell signaling (HMDB: HMDB0029851)

Biochemical process

Lipid transport (HMDB: HMDB0029851)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029851)

Molecular messenger

Signaling molecule (HMDB: HMDB0029851)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029851)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 °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	0.021 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17.42	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.73 m³·mol⁻¹	ChemAxon
Polarizability	52.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.475	31661259
DarkChem	[M-H]-	199.472	31661259
DeepCCS	[M-2H]-	243.164	30932474
DeepCCS	[M+Na]+	219.043	30932474
AllCCS	[M+H]+	212.0	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
27-Deoxy-5alpha-cyprinol	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2859.3	Standard polar	33892256
27-Deoxy-5alpha-cyprinol	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	1591.4	Standard non polar	33892256
27-Deoxy-5alpha-cyprinol	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3743.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
27-Deoxy-5alpha-cyprinol,1TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C	3761.2	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TMS,isomer #2	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	3785.0	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TMS,isomer #3	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3775.7	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3751.4	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C	3823.5	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C	3838.6	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)CO[Si](C)(C)C	3778.5	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3843.9	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #5	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3747.8	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TMS,isomer #6	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3784.5	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C	3746.9	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)CO[Si](C)(C)C	3638.8	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)CO[Si](C)(C)C	3684.2	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3686.0	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,4TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)CO[Si](C)(C)C	3564.7	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C(C)(C)C	3995.8	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TBDMS,isomer #2	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	3982.1	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TBDMS,isomer #3	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3974.4	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,1TBDMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3950.1	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C(C)(C)C	4237.8	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C(C)(C)C	4280.9	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)CO[Si](C)(C)C(C)(C)C	4219.6	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4225.3	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #5	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4136.5	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,2TBDMS,isomer #6	CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4176.4	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)CO[Si](C)(C)C(C)(C)C	4409.9	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)CO[Si](C)(C)C(C)(C)C	4314.0	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)CO[Si](C)(C)C(C)(C)C	4382.5	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,3TBDMS,isomer #4	CC(CO)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4311.1	Semi standard non polar	33892256
27-Deoxy-5alpha-cyprinol,4TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)CO[Si](C)(C)C(C)(C)C	4510.9	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 - 27-Deoxy-5alpha-cyprinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05to-0548900000-de5581f6cba96616769b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Deoxy-5alpha-cyprinol GC-MS (3 TMS) - 70eV, Positive	splash10-000i-0321249000-48113448ebc3475771ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Deoxy-5alpha-cyprinol 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 - 27-Deoxy-5alpha-cyprinol 10V, Positive-QTOF	splash10-0uxr-0001900000-8bde012423cd05477034	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 20V, Positive-QTOF	splash10-0uxr-1004900000-8b90a08fda2c07ee3220	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 40V, Positive-QTOF	splash10-000i-3109100000-94bf526da2ade3a5c66d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 10V, Negative-QTOF	splash10-00kr-0001900000-3bd2b2b299ddc795e049	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 20V, Negative-QTOF	splash10-014r-0002900000-0d7681a83d93b5ef8685	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 40V, Negative-QTOF	splash10-000i-3009600000-94f44bb539efbbfceb43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 10V, Positive-QTOF	splash10-0gb9-0000900000-9affa79d456098c2a7f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 20V, Positive-QTOF	splash10-0f79-7334900000-f5d7823c449326f69f48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 40V, Positive-QTOF	splash10-056r-9831000000-f0c6f3437320a36b8b5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 10V, Negative-QTOF	splash10-000i-0000900000-31ab01509fc120d7dfe6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 20V, Negative-QTOF	splash10-001r-0000900000-7e97964262b6d311198e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Deoxy-5alpha-cyprinol 40V, Negative-QTOF	splash10-001i-0001900000-c4f811e5170ccf79f484	2021-09-25	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

FDB001072

KNApSAcK ID

Not Available

Chemspider ID

137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

140

PDB ID

Not Available

ChEBI ID

175524

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 27-Deoxy-5alpha-cyprinol (HMDB0029851)

MOL for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

3D MOL for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

3D SDF for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

3D-SDF for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

PDB for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

3D PDB for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

SMILES for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

INCHI for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

Structure for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

3D Structure for HMDB0029851 (27-Deoxy-5alpha-cyprinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra