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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:11:46 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062381

Secondary Accession Numbers

HMDB62381

Metabolite Identification

Common Name

4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol

Description

4,4-dimethyl-8,14-cholestadien-3beta-ol, also known as 4,4-dcdo or T-MAS, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4,4-dimethyl-8,14-cholestadien-3beta-ol is considered to be a sterol lipid molecule. 4,4-dimethyl-8,14-cholestadien-3beta-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

167817
  Mrv1652301231918502D          

 30 33  0  0  1  0            999 V2000
    2.0919   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1124   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HMDB0062381
     RDKit          3D
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END

167817
  Mrv1652301231918502D          

 30 33  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0062381

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/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/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
OGQJUYXFIOFTMA-PBJLWWPKSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.898143154921094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.406625401

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378667739605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069737073069677

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062381
     RDKit          3D
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0585    2.4451    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.9381    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    0.6078    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    0.5496    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9273    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.3681    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.0066   -0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0381   -1.7371   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.3882   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5135   -2.8616   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.7544   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -1.5755   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.9239   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.1851    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.1020    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.6502   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.8341   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8920   -1.1512    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.4768    0.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4502   -0.5241    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.8774    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    2.1040    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    1.4495    1.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3231    0.4264    1.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.0527   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    2.3454   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402    0.1632   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    0.4098   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1646   -0.9948   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.5925   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.7167   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964    2.9382    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    2.8219   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    0.4649   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    1.1452    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    1.0048    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.4685    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    0.9084   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.1363    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -1.5285   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -1.1677    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.9164    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -2.4897    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.0722   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -2.8002   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -1.7019   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -1.2967   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -1.0884   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -3.4294   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -3.3480    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -3.4938   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.0740   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    1.3727    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.8994   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.1590    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.2869    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.0930    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.2735    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -1.1073    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.0495    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -1.2808    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.9728    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.6175    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.2242    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    1.7637    2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    2.2279    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461    0.0831    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5313    2.4649   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    3.2330   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    2.3239   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914   -0.8116   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193    0.6709   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    0.1307   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.9892   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -1.6930   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.9569   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -1.5946   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.6830   -0.9283 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  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  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 23-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 167817                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-19         0                                  
HETATM    1  O   UNK     0       3.905  -4.968   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.142  -2.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.129  -4.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.689  -5.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.211  -0.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.543  -1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.714  -1.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.519  -4.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.877  -2.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.668   0.202   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.211  -1.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.242  -4.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.877   0.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.543  -0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.902  -4.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.254  -2.532   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.154  -1.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.567  -1.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.146   1.666   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.668  -2.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.924  -6.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.464  -6.369   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.211   1.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.653   1.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.118   2.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.132   3.447   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.639   3.765   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.117   5.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.624   5.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.088   6.375   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2    3    6    7   17                                             
CONECT    3    2    4    8                                                  
CONECT    4    3   12   21   22                                             
CONECT    5   10   11   13   23                                             
CONECT    6    2    9   14                                                  
CONECT    7    2   16                                                       
CONECT    8    3   15                                                       
CONECT    9    6   11   15                                                  
CONECT   10    5   18   19                                                  
CONECT   11    5    9   20                                                  
CONECT   12    1    4   16                                                  
CONECT   13    5   14                                                       
CONECT   14    6   13                                                       
CONECT   15    8    9                                                       
CONECT   16    7   12                                                       
CONECT   17    2                                                            
CONECT   18   10   20                                                       
CONECT   19   10   24   25                                                  
CONECT   20   11   18                                                       
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24   19   26                                                       
CONECT   25   19                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0062381
HETATM    1  C1  UNL     1       7.058   2.445   0.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.992   0.938   0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.669   0.608   1.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.526   0.550   0.291  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.337  -0.927   0.464  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.894  -1.368   0.480  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.238  -1.007  -0.792  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.038  -1.737  -1.894  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.842  -1.388  -0.984  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.514  -2.862  -0.925  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.015  -2.754  -1.085  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.406  -1.576  -0.625  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.698  -0.924  -0.518  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.827   0.185   0.161  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.690   1.102   0.356  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.564   0.650  -0.294  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.783  -0.834  -0.123  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.892  -1.151   1.339  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.175   0.477   0.717  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.450  -0.524   1.786  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.267   1.877   1.266  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.609   2.104   1.869  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.743   1.449   1.147  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.323   0.426   1.891  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.430   1.053  -0.266  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.540   2.345  -1.096  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.540   0.163  -0.780  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.113   0.410  -0.470  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.165  -0.995  -0.971  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.829  -1.593  -1.218  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.012   2.717  -0.419  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.096   2.938   1.081  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.164   2.822  -0.430  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.563   0.465  -0.524  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.650   1.145   1.592  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.112   1.005   2.469  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.912  -0.468   1.701  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.118   0.908  -0.665  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.051   1.136   1.102  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.960  -1.528  -0.216  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.730  -1.168   1.497  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.470  -0.916   1.397  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.925  -2.490   0.559  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.334   0.072  -1.040  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.073  -2.800  -1.579  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.436  -1.702  -2.827  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.035  -1.297  -2.019  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.564  -1.088  -2.043  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.918  -3.429  -1.788  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.793  -3.348   0.008  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.648  -3.494  -1.501  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.989   2.074  -0.139  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.566   1.373   1.430  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.646   0.899  -1.358  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.431   1.159   0.214  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.167  -1.287   1.715  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.395  -2.093   1.565  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.245  -0.273   1.943  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.527  -1.107   2.080  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.762  -0.049   2.763  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.202  -1.281   1.560  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.501   1.973   2.078  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.054   2.618   0.484  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.743   3.224   1.949  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.677   1.764   2.945  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.563   2.228   1.073  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.146   0.083   1.524  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.531   2.465  -1.532  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.328   3.233  -0.478  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.784   2.324  -1.898  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.591  -0.812  -0.312  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.519   0.671  -0.584  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.449   0.131  -1.885  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.572   0.989  -1.281  1.00  0.00           H  
HETATM   75  H45 UNL     1      -4.755  -1.693  -0.350  1.00  0.00           H  
HETATM   76  H46 UNL     1      -4.727  -0.957  -1.952  1.00  0.00           H  
HETATM   77  H47 UNL     1      -2.572  -1.595  -2.304  1.00  0.00           H  
HETATM   78  H48 UNL     1      -2.815  -2.683  -0.928  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   17   48
CONECT   10   11   49   50
CONECT   11   12   12   51
CONECT   12   13   17
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   28
CONECT   26   68   69   70
CONECT   27   71   72   73
CONECT   28   29   74
CONECT   29   30   75   76
CONECT   30   77   78
END

HMDB0062381
     RDKit          3D
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0585    2.4451    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.9381    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    0.6078    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    0.5496    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9273    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.3681    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.0066   -0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0381   -1.7371   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.3882   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5135   -2.8616   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.7544   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -1.5755   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.9239   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.1851    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.1020    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.6502   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.8341   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8920   -1.1512    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6091    2.1040    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    1.4495    1.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3231    0.4264    1.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.0527   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    2.3454   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402    0.1632   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    0.4098   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1646   -0.9948   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.5925   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.7167   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964    2.9382    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    2.8219   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    0.4649   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    1.1452    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    1.0048    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.4685    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    0.9084   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.1363    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -1.5285   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -1.1677    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.9164    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -2.4897    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.0722   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -2.8002   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -1.7019   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -1.2967   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -1.0884   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -3.4294   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -3.3480    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -3.4938   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.0740   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    1.3727    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.8994   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.1590    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.2869    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.0930    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.2735    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -1.1073    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.0495    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -1.2808    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.9728    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.6175    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.2242    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    1.7637    2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    2.2279    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461    0.0831    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5313    2.4649   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    3.2330   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    2.3239   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914   -0.8116   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193    0.6709   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    0.1307   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.9892   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -1.6930   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.9569   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -1.5946   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.6830   -0.9283 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
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  1 31  1  0
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 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-4,4-Dimethylcholesta-8,14-dien-3-ol	ChEBI
4,4-Dimethyl-5alpha-cholesta-8,14-diene-3beta-ol	ChEBI
4,4-Dimethylcholesta-8,14-dien-3-ol	ChEBI
(3b,5a)-4,4-Dimethylcholesta-8,14-dien-3-ol	Generator
(3Β,5α)-4,4-dimethylcholesta-8,14-dien-3-ol	Generator
4,4-Dimethyl-5a-cholesta-8,14-diene-3b-ol	Generator
4,4-Dimethyl-5α-cholesta-8,14-diene-3β-ol	Generator
4,4-Dimethyl-8,14-cholestadien-3b-ol	Generator
4,4-Dimethyl-8,14-cholestadien-3β-ol	Generator
4,4-DCDO	MeSH
4,4-Dimethyl-5 alpha-cholesta-8,14-diene-3 beta-ol	MeSH
4,4-Dimethylcholesta-8,14-dien-3-ol, (3beta)-isomer	MeSH
T-MAS	MeSH
4,4-Dimethyl-5a-cholesta-8,14-dien-3b-ol	Generator
4,4-Dimethyl-5α-cholesta-8,14-dien-3β-ol	Generator

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.702

Monoisotopic Molecular Weight

412.370516166

IUPAC Name

(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol

Traditional Name

(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol

CAS Registry Number

19456-83-8

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C29H48O/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/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

InChI Key

OGQJUYXFIOFTMA-PBJLWWPKSA-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
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:78904 )
3beta-sterol (CHEBI:78904 )
tetracyclic triterpenoid (CHEBI:78904 )
Cholesterol and derivatives (LMST01010277 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00056 g/l	ALOGPS
LogP	7.60	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.6	ALOGPS
logP	7.41	ChemAxon
logS	-5.9	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	130.07 m³·mol⁻¹	ChemAxon
Polarizability	53.9 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]+	201.319	31661259
DarkChem	[M-H]-	200.578	31661259
DeepCCS	[M-2H]-	238.807	30932474
DeepCCS	[M+Na]+	213.135	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3358.5	Standard polar	33892256
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3282.1	Standard non polar	33892256
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3324.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3185.2	Semi standard non polar	33892256
4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3425.7	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-5alpha-cholesta-8,14-dien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pk-1009000000-92b588074f7734ee2ec6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-3103900000-01bc2923151262e134cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-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-5alpha-cholesta-8,14-dien-3beta-ol 10V, Positive-QTOF	splash10-01ot-0009500000-297ecf8f722d38ae479c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 20V, Positive-QTOF	splash10-06ya-3129100000-1decf3f66aa401d3199f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 40V, Positive-QTOF	splash10-0a4r-4339000000-908522121c236b714d57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 10V, Negative-QTOF	splash10-03di-0001900000-322cae85ce921a9ef9e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 20V, Negative-QTOF	splash10-03di-0004900000-7e18591fb6a8fe32b4e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 40V, Negative-QTOF	splash10-002b-1009000000-79dbea737a07aa6d7e54	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 10V, Positive-QTOF	splash10-03di-0003900000-fa5c6b41d22aa9fde4d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 20V, Positive-QTOF	splash10-03di-4532900000-a2e690ddc5b99952a3a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 40V, Positive-QTOF	splash10-05mp-9453000000-21b23d053cc9b3997573	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 20V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol 40V, Negative-QTOF	splash10-08fr-0015900000-4d68385974eaa70a3f8f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8609

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167817

PDB ID

Not Available

ChEBI ID

78904

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..

Showing metabocard for 4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol (HMDB0062381)

MOL for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

3D MOL for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

3D SDF for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

3D-SDF for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

PDB for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

3D PDB for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

SMILES for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

INCHI for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

Structure for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

3D Structure for HMDB0062381 (4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra