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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059641

Secondary Accession Numbers

HMDB59641

Metabolite Identification

Common Name

4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol

Description

4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol, also known as guanosine 5'-diphosphate,3'-diphosphate or guanosine 3'-diphosphate 5'-diphosphate, 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 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol.

Structure

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


  Mrv0541 06301311372D          

 32 35  0  0  0  0            999 V2000
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 23 31  1  6  0  0  0
 24 32  1  6  0  0  0
M  END

HMDB0059641
     RDKit          3D
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 06301311372D          

 32 35  0  0  0  0            999 V2000
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 28  6  1  1  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  1  0  0  0
 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 23 31  1  6  0  0  0
 24 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059641

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C)C(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25?,26?,28-,29-/m1/s1

> <INCHI_KEY>
UVNXFLZMQCAWCP-JBBIFICKSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.39288117689932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.855862706999998

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55417898387174

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021124545001

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.48619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059641
     RDKit          3D
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.0436   -0.4260   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    0.1991    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733    0.6596    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -0.7078    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.5096    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.9123    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -0.1914   -0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444   -1.1481   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    0.6546   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1530    1.3334   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    1.6345   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4233   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3544    1.0539   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    1.0572   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.6846   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.2409   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.5237   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.7360   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -1.8314    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    0.5954   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -0.0055    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.3982    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    1.6682    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    0.3693    0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6666   -0.4688    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.6900    0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0775   -0.3789    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.0348    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.1671   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3638   -0.9588   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -0.0140   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -1.5296   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -0.1113   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.1560    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    1.3248    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259   -0.2131    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    1.2339    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1271    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.4099    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -2.0865    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -2.3993    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.8058    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.3182    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.5253   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.8495   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -1.7710   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -0.5928   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    1.5044    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.7573   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.3074   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.6794   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    0.8893   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.2669    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.3405   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.6183   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    0.1008   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.1899   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -1.4821   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    0.1921   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -1.1826   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -2.5629   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -2.3452    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619   -1.6444    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.2541   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0711   -0.0105   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    1.0114    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    2.4094    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    2.4280    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.1151    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1178    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -1.4270    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.6227    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.6022    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.3568    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4806    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.8699    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.8975    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.9785   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.9435   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.9213   -0.9614 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  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      30.119  -1.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.578  -0.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.633  -4.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.427 -12.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.447 -12.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.892  -5.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.413  -8.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.642  -3.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.147  -3.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.174  -4.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.427 -11.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.114  -7.911   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.215  -9.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.097 -11.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.072  -7.169   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.084  -9.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.402  -6.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.414  -8.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.615  -1.612   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.670  -5.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.419  -9.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.202  -6.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.748  -8.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.081  -8.709   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.760 -11.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.093 -11.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.430 -11.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.740  -7.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.751  -9.486   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.763 -11.818   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      22.917 -10.225   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      19.084  -7.535   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   10                                                       
CONECT    9    8   19                                                       
CONECT   10    8   20                                                       
CONECT   11   14   21                                                       
CONECT   12   13   22                                                       
CONECT   13   12   23                                                       
CONECT   14   11   25                                                       
CONECT   15   17   24                                                       
CONECT   16   18   26                                                       
CONECT   17   15   28                                                       
CONECT   18   16   29                                                       
CONECT   19    1    2    9                                                  
CONECT   20    3   10   22                                                  
CONECT   21   11   23   24                                                  
CONECT   22   12   20   28                                                  
CONECT   23   13   21   28   31                                             
CONECT   24   15   21   29   32                                             
CONECT   25   14   27   29                                                  
CONECT   26   16   27   30                                                  
CONECT   27    4    5   25   26                                             
CONECT   28    6   17   22   23                                             
CONECT   29    7   18   24   25                                             
CONECT   30   26                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0059641
HETATM    1  C1  UNL     1       7.044  -0.426  -0.696  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.670   0.199   0.603  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.073   0.660   1.187  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.107  -0.708   1.616  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.909  -1.510   1.416  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.585  -0.912   1.120  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.410  -0.191  -0.167  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.644  -1.148  -1.315  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.202   0.655  -0.269  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.153   1.333  -1.619  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.680   1.634  -1.882  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.070   1.423  -0.530  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.354   1.054  -0.540  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.063   1.057  -1.631  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.489   0.685  -1.633  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.842  -0.241  -0.485  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.302  -0.524  -0.567  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.638  -0.736  -2.035  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.671  -1.831   0.139  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.182   0.595  -0.083  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.380  -0.006   0.367  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.633   1.398   1.027  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.171   1.668   0.969  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.372   0.369   0.783  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.667  -0.469   2.002  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.932   0.690   0.781  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.078  -0.379   1.378  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.393  -0.035   1.351  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.853   0.167  -0.067  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.364  -0.959  -0.900  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.011  -0.014  -1.043  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.058  -1.530  -0.582  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.316  -0.111  -1.497  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.157   1.156   0.541  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.497   1.325   0.410  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.726  -0.213   1.283  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.919   1.234   2.096  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.003  -0.127   2.586  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.978  -1.410   1.900  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.772  -2.087   2.422  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.092  -2.399   0.736  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.864  -1.806   1.057  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.189  -0.318   1.994  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.259   0.525  -0.262  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.838  -1.849  -1.506  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.522  -1.771  -1.040  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.010  -0.593  -2.227  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.364   1.504   0.464  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.561   0.757  -2.445  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.718   2.307  -1.610  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.577   2.679  -2.244  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.328   0.889  -2.593  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.294   2.267   0.161  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.618   1.340  -2.567  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.085   1.618  -1.634  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.659   0.101  -2.586  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.294  -1.190  -0.642  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.926  -1.482  -2.478  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.686   0.192  -2.610  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.672  -1.183  -2.047  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.152  -2.563  -0.554  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.787  -2.345   0.547  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.462  -1.644   0.923  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.498   1.254  -0.929  1.00  0.00           H  
HETATM   65  H35 UNL     1      -8.071  -0.011  -0.332  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.925   1.011   2.048  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.141   2.409   0.991  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.898   2.428   0.225  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.882   2.115   1.965  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.258   0.118   2.878  1.00  0.00           H  
HETATM   71  H41 UNL     1      -3.136  -1.427   2.024  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.721  -0.623   2.214  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.798   1.602   1.439  1.00  0.00           H  
HETATM   74  H44 UNL     1      -1.320  -1.357   0.934  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.332  -0.481   2.477  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.897  -0.870   1.867  1.00  0.00           H  
HETATM   77  H47 UNL     1       0.517   0.898   1.928  1.00  0.00           H  
HETATM   78  H48 UNL     1       0.684  -0.979  -1.943  1.00  0.00           H  
HETATM   79  H49 UNL     1       0.555  -1.944  -0.378  1.00  0.00           H  
HETATM   80  H50 UNL     1      -0.767  -0.921  -0.961  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   14   26
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   24   57
CONECT   17   18   19   20
CONECT   18   58   59   60
CONECT   19   61   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
END

HMDB0059641
     RDKit          3D
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.0436   -0.4260   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    0.1991    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733    0.6596    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -0.7078    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.5096    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.9123    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -0.1914   -0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444   -1.1481   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    0.6546   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1530    1.3334   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    1.6345   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4233   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3544    1.0539   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    1.0572   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.6846   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.2409   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.5237   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.7360   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -1.8314    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    0.5954   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -0.0055    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.3982    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    1.6682    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    0.3693    0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6666   -0.4688    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.6900    0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0775   -0.3789    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.0348    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.1671   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3638   -0.9588   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -0.0140   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -1.5296   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -0.1113   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.1560    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    1.3248    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259   -0.2131    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    1.2339    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1271    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.4099    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -2.0865    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -2.3993    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.8058    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.3182    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.5253   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.8495   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -1.7710   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -0.5928   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    1.5044    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.7573   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.3074   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.6794   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    0.8893   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.2669    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.3405   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.6183   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    0.1008   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.1899   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -1.4821   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    0.1921   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -1.1826   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -2.5629   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -2.3452    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619   -1.6444    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.2541   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0711   -0.0105   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    1.0114    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    2.4094    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    2.4280    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.1151    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1178    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -1.4270    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.6227    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.6022    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.3568    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4806    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.8699    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.8975    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.9785   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.9435   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.9213   -0.9614 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Dimethyl-5-a-cholest-7-en-3-b-ol	Generator
4,4-Dimethyl-5-α-cholest-7-en-3-β-ol	Generator
Guanosine 3'-diphosphate 5'-diphosphate	HMDB
Guanosine 5'-diphosphate,3'-diphosphate	HMDB
GUANOSINE-5',3'-tetraphosphATE	HMDB
Guanosine 3'-diphosphoric acid 5'-diphosphoric acid	HMDB
Guanosine 5'-diphosphoric acid,3'-diphosphoric acid	HMDB
GUANOSINE-5',3'-tetraphosphoric acid	HMDB
Guanosine 3',5'-bis(diphosphoric acid)	HMDB
3'-Diphosphate 5'-diphosphate, guanosine	HMDB
5'-Diphosphate 3'-diphosphate, guanosine	HMDB
Guanosine tetraphosphate	HMDB
Guanosine 5'-diphosphate 3'-diphosphate	HMDB
Tetraphosphate, guanosine	HMDB
3'-Diphosphate, guanosine 5'-diphosphate	HMDB
5'-Diphosphate, guanosine 3'-diphosphate	HMDB
Guanosine 3' diphosphate 5' diphosphate	HMDB
Guanosine 5' diphosphate 3' diphosphate	HMDB
4,4-Dimethyl-5 alpha-cholest-7-ene-3 beta-ol	HMDB
4,4-Dimethylcholest-7-ene-3-ol	HMDB

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(1R,2R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

(1R,2R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C)C(O)CC[C@]12C

InChI Identifier

InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25?,26?,28-,29-/m1/s1

InChI Key

UVNXFLZMQCAWCP-JBBIFICKSA-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
Diterpenoid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-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: HMDB0059641)

Source

Exogenous

Exogenous (HMDB: HMDB0059641)

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	2.9e-05 g/L	ALOGPS
logP	7.61	ALOGPS
logP	7.86	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	129.49 m³·mol⁻¹	ChemAxon
Polarizability	54.39 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]+	202.379	31661259
DarkChem	[M-H]-	198.704	31661259
DeepCCS	[M-2H]-	244.297	30932474
DeepCCS	[M+Na]+	220.799	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.7	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	212.5	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.	9.66 minutes	32390414
Predicted by Siyang on May 30, 2022	28.8604 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3891.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	899.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	342.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	362.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	749.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1317.5 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	1242.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2249.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	776.7 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	2448.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	853.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	650.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	390.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	771.8 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C)C(O)CC[C@]12C	2918.1	Standard polar	33892256
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C)C(O)CC[C@]12C	3303.0	Standard non polar	33892256
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2C(C)(C)C(O)CC[C@]12C	3326.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)(C)C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3366.0	Semi standard non polar	33892256
4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3573.5	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 - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7a-1019000000-12884539fa82b58d9837	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3002900000-6f05d80468183b26f52b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 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 - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 10V, Positive-QTOF	splash10-00kb-0009500000-d30d1b28d2370b56e7a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 20V, Positive-QTOF	splash10-05mt-4029100000-80af62bae803c2419706	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 40V, Positive-QTOF	splash10-0a70-4229000000-a048821254d33e07e272	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 10V, Negative-QTOF	splash10-03di-0001900000-158617c2e43f1a46b58a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 20V, Negative-QTOF	splash10-03di-0004900000-fdb687d0f9f704a35555	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 40V, Negative-QTOF	splash10-000t-1009000000-cf9559f7a47b6e892119	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 10V, Positive-QTOF	splash10-014i-0004900000-cca2399619fc6c5a1b98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 20V, Positive-QTOF	splash10-05uu-8924200000-45c45d4f92defacfa0b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 40V, Positive-QTOF	splash10-052r-9854000000-9efb32cf1e9d64f842ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 10V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 20V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol 40V, Negative-QTOF	splash10-03di-0003900000-6f4beffea8d03e4d799c	2021-09-25	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

20037794

KEGG Compound ID

C01228

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22213048

PDB ID

Not Available

ChEBI ID

17633

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. Methylsterol monooxygenase 1

General function:: Involved in iron ion binding
Specific function:: Not Available
Gene Name:: MSMO1
Uniprot ID:: Q15800
Molecular weight:: 19470.325

Reactions

4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol + NAD(P)H + Oxygen → 4-beta-Hydroxymethyl-4-alpha-methyl-5-alpha-cholest-7-en-3-beta-ol + NAD(P)(+) + Water	details

Showing metabocard for 4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol (HMDB0059641)

MOL for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

3D MOL for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

3D SDF for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

3D-SDF for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

PDB for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

3D PDB for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

SMILES for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

INCHI for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

Structure for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

3D Structure for HMDB0059641 (4,4-Dimethyl-5-alpha-cholest-7-en-3-beta-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions