MiMeDB: Showing metabocard for 4,4-Dimethyl-5a-cholesta-8-en-3b-ol (MMDBc0048851)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:12:04 UTC

Update Date

2024-04-30 20:37:36 UTC

Metabolite ID

MMDBc0048851

Metabolite Identification

Common Name

4,4-Dimethyl-5a-cholesta-8-en-3b-ol

Description

4,4-Dimethyl-5a-cholesta-8-en-3b-ol, also known as 3b-hydroxy-4,4-dimethyl-8(9)-cholestene or 4,4-dimethyl-3b-hydroxy-8(9)-cholestene, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4,4-dimethyl-5a-cholesta-8-en-3b-ol is considered to be a sterol. Based on a literature review very few articles have been published on 4,4-Dimethyl-5a-cholesta-8-en-3b-ol.

Structure

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

 
  Mrv1652309042000332D          
 
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  7 31  1  6  0  0  0
 16 32  1  6  0  0  0
 22 33  1  1  0  0  0
M  END

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

 
  Mrv1652309042000332D          
 
 33 36  0  0  1  0            999 V2000
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 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  7 31  1  6  0  0  0
 16 32  1  6  0  0  0
 22 33  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048851

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

> <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/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
FYHRVINOXYETMN-HFPXORMNSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67434788272423

> <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}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.812204882333332

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682644714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736421120196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.21959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-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}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.4230    0.4468   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.1528   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.4023   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -0.7670   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.1259    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.1059    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.6254    1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3545    0.6398    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.5541    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0399   -1.9686   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.2815   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.9355   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.7966    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.4494    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5558    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.3000    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.1221    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.3648    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.8198   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8856    1.4527    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.7269   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    2.0133   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    0.8841   -1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0306    1.3757   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.2837   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.2957    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -1.5605   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4594   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7250   -1.5287    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.9998    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.1039   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.5239   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    0.9612   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.3999   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    1.4207    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    1.5593   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.2841   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -1.7353   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.8527    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.8582    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.0393   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.0972    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.1891    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.4393    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5602    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.6736    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.5987    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.1288   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -2.0044   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -2.7218    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.8131    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.8765   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.5158   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.7017    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.5192    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.0562    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.4626   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.5975    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.1706    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.6148    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    2.1834    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.7798    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0942    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1729   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.6815   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.8313   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    2.5167   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.5537   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    2.2463   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.8985    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.8554    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.7022    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -2.4002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.8735   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.3922   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.7669   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.3814    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.1728    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.5660   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.6347    1.1395 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  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  1
  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
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      22.714 -19.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.049 -19.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.409 -19.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.700 -17.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.326 -19.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.049 -21.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.379 -21.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.074 -19.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.292 -17.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.035 -16.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.348 -17.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.988 -19.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.729 -22.238   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.088 -22.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.753 -19.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.675 -16.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.246 -16.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.003 -17.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.761 -21.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.943 -23.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.958 -23.968   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.668 -15.278   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.389 -22.296   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.032 -14.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.290 -14.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.411 -15.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.782 -14.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.161 -15.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.533 -14.454   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.169 -16.840   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      21.474 -22.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      28.251 -16.869   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      26.654 -13.287   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   13   31                                             
CONECT    8    3   15                                                       
CONECT    9    3                                                            
CONECT   10    4   11                                                       
CONECT   11    5   16   17   10                                             
CONECT   12    5   18                                                       
CONECT   13    6    7                                                       
CONECT   14    7   19   20   21                                             
CONECT   15    8   19                                                       
CONECT   16   11   22   18   32                                             
CONECT   17   11                                                            
CONECT   18   12   16                                                       
CONECT   19   14   23   15                                                  
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   16   24   25   33                                             
CONECT   23   19                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    7                                                            
CONECT   32   16                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0006840
HETATM    1  C1  UNL     1       6.423   0.447  -2.489  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.223   0.153  -1.234  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.685   1.402  -0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.463  -0.767  -0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.137  -0.126   0.122  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.465  -1.106   1.036  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.129  -0.625   1.551  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.354   0.640   2.305  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.163  -0.554   0.433  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.040  -1.969  -0.148  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.553  -2.281  -0.154  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.028  -0.935  -0.281  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.438  -0.797   0.103  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.885   0.449   0.243  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.991   1.556   0.683  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.461   1.300   0.355  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.787  -0.122   0.742  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.311  -0.365   2.133  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.323   0.820  -0.034  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.886   1.453   1.185  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.410   1.727  -1.233  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.816   2.013  -1.585  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.758   0.884  -1.608  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.031   1.376  -1.223  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.465  -0.284  -0.756  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.309  -0.296   0.520  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.887  -1.560  -1.504  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.005  -0.459  -0.445  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.725  -1.529   0.544  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.292  -2.000   0.318  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.583   1.104  -2.200  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.095  -0.524  -2.903  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.135   0.961  -3.188  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.124  -0.400  -1.560  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.415   1.421   0.542  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.790   1.559  -0.649  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.220   2.284  -1.066  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.305  -1.735  -0.772  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.067  -0.853   0.623  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.298   0.858   0.556  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.551  -0.039  -0.821  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.446  -2.097   0.590  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.127  -1.189   1.948  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.778  -1.439   2.253  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.225   1.560   1.741  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.412   0.674   2.708  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.727   0.599   3.244  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.574   0.129  -0.364  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.447  -2.004  -1.177  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.507  -2.722   0.516  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.248  -2.813   0.769  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.317  -2.877  -1.072  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.183  -0.516  -1.270  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.076   1.702   1.785  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.286   2.519   0.219  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.056   2.056   0.849  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.567   1.463  -0.754  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.793  -0.597   2.185  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.805  -1.171   2.674  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.394   0.615   2.690  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.713   2.183   0.980  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.207   0.780   1.975  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.071   2.094   1.634  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.907   1.173  -2.079  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.886   2.682  -1.035  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.182   2.831  -0.896  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.811   2.517  -2.598  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.915   0.554  -2.678  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.957   2.246  -0.776  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.787  -0.899   1.309  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.275  -0.855   0.348  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.596   0.702   0.846  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.045  -2.400  -0.800  1.00  0.00           H  
HETATM   74  H44 UNL     1      -5.073  -1.874  -2.207  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.835  -1.392  -2.053  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.516  -0.767  -1.417  1.00  0.00           H  
HETATM   77  H47 UNL     1      -4.433  -2.381   0.503  1.00  0.00           H  
HETATM   78  H48 UNL     1      -3.752  -1.173   1.605  1.00  0.00           H  
HETATM   79  H49 UNL     1      -2.293  -2.566  -0.638  1.00  0.00           H  
HETATM   80  H50 UNL     1      -1.932  -2.635   1.139  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   51   52
CONECT   12   13   17   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   28
CONECT   26   70   71   72
CONECT   27   73   74   75
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   79   80
END

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.4230    0.4468   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.1528   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.4023   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -0.7670   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.1259    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.1059    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.6254    1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3545    0.6398    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.5541    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0399   -1.9686   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.2815   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.9355   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.7966    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.4494    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5558    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.3000    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.1221    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.3648    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.8198   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8856    1.4527    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.7269   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    2.0133   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    0.8841   -1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0306    1.3757   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.2837   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.2957    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -1.5605   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4594   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7250   -1.5287    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.9998    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.1039   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.5239   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    0.9612   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.3999   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    1.4207    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    1.5593   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.2841   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -1.7353   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.8527    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.8582    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.0393   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.0972    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.1891    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.4393    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5602    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.6736    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.5987    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.1288   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -2.0044   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -2.7218    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.8131    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.8765   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.5158   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.7017    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.5192    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.0562    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.4626   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.5975    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.1706    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.6148    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    2.1834    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.7798    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0942    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1729   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.6815   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.8313   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    2.5167   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.5537   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    2.2463   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.8985    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.8554    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.7022    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -2.4002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.8735   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.3922   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.7669   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.3814    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.1728    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.5660   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.6347    1.1395 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  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  1
  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
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END

Synonyms

Value	Source
(3beta,5alpha)-4,4-Dimethylcholest-8-en-3-ol	ChEBI
3beta-Hydroxy-4,4-dimethyl-8(9)-cholestene	ChEBI
3beta-Hydroxy-4,4-dimethylcholest-8(9)-ene	ChEBI
4,4-Dimethyl-3beta-hydroxy-8(9)-cholestene	ChEBI
4,4-Dimethyl-3beta-hydroxycholest-8(9)-ene	ChEBI
4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol	ChEBI
4,4-Dimethyl-8-cholesten-3beta-ol	ChEBI
4,4-Dimethylcholest-8(9)-en-3beta-ol	ChEBI
4,4-Dimethylcholesta-8(9)-en-3beta-ol	ChEBI
(3b,5a)-4,4-Dimethylcholest-8-en-3-ol	Generator
(3Β,5α)-4,4-dimethylcholest-8-en-3-ol	Generator
3b-Hydroxy-4,4-dimethyl-8(9)-cholestene	Generator
3Β-hydroxy-4,4-dimethyl-8(9)-cholestene	Generator
3b-Hydroxy-4,4-dimethylcholest-8(9)-ene	Generator
3Β-hydroxy-4,4-dimethylcholest-8(9)-ene	Generator
4,4-Dimethyl-3b-hydroxy-8(9)-cholestene	Generator
4,4-Dimethyl-3β-hydroxy-8(9)-cholestene	Generator
4,4-Dimethyl-3b-hydroxycholest-8(9)-ene	Generator
4,4-Dimethyl-3β-hydroxycholest-8(9)-ene	Generator
4,4-Dimethyl-5α-cholesta-8-en-3β-ol	Generator
4,4-Dimethyl-8-cholesten-3b-ol	Generator
4,4-Dimethyl-8-cholesten-3β-ol	Generator
4,4-Dimethylcholest-8(9)-en-3b-ol	Generator
4,4-Dimethylcholest-8(9)-en-3β-ol	Generator
4,4-Dimethylcholesta-8(9)-en-3b-ol	Generator
4,4-Dimethylcholesta-8(9)-en-3β-ol	Generator

Molecular Formula

C₂₉H₅₀O

Average Mass

414.7067

Monoisotopic Mass

414.386166222

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}]heptadec-1(10)-en-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}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

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/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

InChI Key

FYHRVINOXYETMN-HFPXORMNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:87044 )
3beta-sterol (CHEBI:87044 )
tetracyclic triterpenoid (CHEBI:87044 )
Cholesterol and derivatives (LMST01010225 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.16	ALOGPS
logP	7.81	ChemAxon
logS	-6.4	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	129.22 m³·mol⁻¹	ChemAxon
Polarizability	53.67 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pa-1009000000-a33746936424d40177c0	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3003900000-9e0d5f3612356977101c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0009500000-485fd160c5195d04d4d4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mt-4029100000-580315d3fda0dfb48c7d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-4229000000-7d9d791bb7b2786a3c80	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0001900000-158617c2e43f1a46b58a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0004900000-fdb687d0f9f704a35555	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-1009000000-fd10933f1f8d4206aeb3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0002900000-130c5bdcc045fd1f8eb1	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0004900000-8371c34318fbf5235346	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-090r-9816700000-5ecb58e5630ff095cd7c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pwa-9532000000-f0377ea6ebbd48ef5762	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193337	Delta(24)-sterol reductase	Unknown	Q15392	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Kandutsch-Russell Pathway (Cholesterol Biosynthesis)

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0004541	4,4-Dimethylcholesta-8(9),14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	transmembrane 7 superfamily member 2	VMH	11111101
MMDBr0004542	4,4-Dimethylcholesta-8(9),14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	transmembrane 7 superfamily member 2	VMH	11111101
MMDBr0009542	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	lamin B receptor	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	<0.000121				uM	Newborn (0-30 days old)	Not Specified	Normal	HMDB	12189593

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19990055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12070223

PDB ID

Not Available

ChEBI ID

87044

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Waterham HR, Wanders RJ: Biochemical and genetic aspects of 7-dehydrocholesterol reductase and Smith-Lemli-Opitz syndrome. Biochim Biophys Acta. 2000 Dec 15;1529(1-3):340-56. doi: 10.1016/s1388-1981(00)00159-1. [PubMed:11111101 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 4,4-Dimethyl-5a-cholesta-8-en-3b-ol (MMDBc0048851)

MOL for #<Metabolite:0x00007fecf1148d28>

3D MOL for #<Metabolite:0x00007fecf1148d28>

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3D-SDF for #<Metabolite:0x00007fecf1148d28>

PDB for #<Metabolite:0x00007fecf1148d28>

3D PDB for #<Metabolite:0x00007fecf1148d28>

SMILES for #<Metabolite:0x00007fecf1148d28>

INCHI for #<Metabolite:0x00007fecf1148d28>

Structure for #<Metabolite:0x00007fecf1148d28>

3D Structure for #<Metabolite:0x00007fecf1148d28>