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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:48 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030912

Secondary Accession Numbers

HMDB30912

Metabolite Identification

Common Name

(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol

Description

(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305352D          

 31 34  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END

HMDB0030912
     RDKit          3D
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061305352D          

 31 34  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030912

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3

> <INCHI_KEY>
UEWBRSZKEWLYPN-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.55208669863836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.751578167666666

> <ALOGPS_LOGS>
-5.99

> <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>
133.54569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030912
     RDKit          3D
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    4.8595    3.0116    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    2.2606   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    1.6809   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.3447   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -0.1334   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    0.0122    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.3817   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.8650   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.8991   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    0.7819   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    0.2749   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.8856    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.9043    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -1.3842    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.3487   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.9332   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.2815    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -1.1262    2.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.7403    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -3.0888    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -2.0739    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -2.7487    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -0.9070    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -1.1978   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    0.2350    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -0.3706    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    0.1261   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0707   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    2.0513   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    2.8233    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.6373   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.2355    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    3.4321    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.6610   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    2.4588   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.1597   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.4074   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.2545   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.9609    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.7973    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    0.1583    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.2955   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    2.2155    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    2.4895   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.7876   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    2.8843   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9877    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -2.8029    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.2397    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.1953   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.0032    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.3087   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -1.7952   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.1258   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -2.0220    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.8983    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.2776    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -3.0109   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -3.3265    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -4.0877    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -3.2488    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -1.6955    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7211   -2.2591    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5627   -0.2915   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -1.6862   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -1.9035   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    0.4887    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    1.1157    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -0.0243    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    0.5694    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.6271   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.7102   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.4840   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.9471   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.5379   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565    3.8990    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    2.6911    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    2.3833    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    0.2800   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    0.6631   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.0458    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 15  7  1  0
 26 17  1  0
 15 10  1  0
 28 11  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.277  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.944  -5.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609  -5.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241  -2.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  -4.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.013  -5.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.380  -6.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.276  -4.251   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.301  -2.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.114  -1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.608  -1.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.795  -2.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.886  -5.892   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.633  -6.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.392  -5.571   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.873  -6.532   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.944  -4.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.610  -3.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.332  -3.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275  -3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.838  -2.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.856  -4.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.319  -3.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.663  -5.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.188  -4.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.868  -4.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.349  -5.067   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.170  -6.028   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   20                                                       
CONECT   10    9   21                                                       
CONECT   11   14   22                                                       
CONECT   12   13   23                                                       
CONECT   13   12   24                                                       
CONECT   14   11   26                                                       
CONECT   15   17   25                                                       
CONECT   16   18   27                                                       
CONECT   17   15   29                                                       
CONECT   18   16   30                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    9   19                                                  
CONECT   21    4   10   23                                                  
CONECT   22   11   24   25                                                  
CONECT   23   12   21   29                                                  
CONECT   24   13   22   29                                                  
CONECT   25   15   22   30                                                  
CONECT   26   14   28   30                                                  
CONECT   27   16   28   31                                                  
CONECT   28    5    6   26   27                                             
CONECT   29    7   17   23   24                                             
CONECT   30    8   18   25   26                                             
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0030912
HETATM    1  C1  UNL     1       4.860   3.012   0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.526   2.261  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.793   1.681  -1.728  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.259   0.345  -1.747  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.171  -0.133  -0.859  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.607   0.012   0.564  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.809   0.382  -1.174  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.584   1.865  -1.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.026   1.899  -1.056  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.228   0.782  -0.133  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.598   0.275  -0.075  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.779  -0.886   0.516  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.698  -1.904   0.652  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.678  -1.384   0.289  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.618  -0.349  -0.763  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.124  -0.933  -1.955  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.094  -1.282   1.110  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.921  -1.126   2.618  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.410  -2.740   0.852  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.651  -3.089   1.622  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.731  -2.074   1.599  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.902  -2.749   1.161  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.561  -0.907   0.706  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.122  -1.198  -0.673  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.446   0.235   1.247  1.00  0.00           C  
HETATM   26  C25 UNL     1      -4.167  -0.371   0.647  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.886   0.126  -0.784  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.707   1.071  -0.671  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.978   2.051  -0.457  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.579   2.823   0.706  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.435   0.637  -0.395  1.00  0.00           C  
HETATM   32  H1  UNL     1       3.833   3.235   0.265  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.465   3.432   1.103  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.612   1.661  -2.581  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.117   2.459  -2.226  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.870   0.160  -2.813  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.106  -0.407  -1.704  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.108  -1.254  -1.058  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.401  -0.961   1.092  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.102   0.797   1.124  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.682   0.158   0.697  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.817   0.295  -2.352  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.790   2.216   0.005  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.961   2.490  -1.833  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.281   1.788  -2.091  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.266   2.884  -0.593  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.227   0.988   0.855  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.882  -2.803   0.031  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.749  -2.240   1.715  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.364  -2.195  -0.030  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.082  -1.003   1.274  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.660  -1.309  -2.647  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.760  -1.795  -1.721  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.662  -0.126  -2.487  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.395  -2.022   3.042  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.861  -0.898   3.138  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.216  -0.278   2.845  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.443  -3.011  -0.203  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.570  -3.326   1.318  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.000  -4.088   1.290  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.391  -3.249   2.715  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.025  -1.696   2.611  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.721  -2.259   1.403  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.563  -0.291  -1.142  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.387  -1.686  -1.344  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.966  -1.903  -0.543  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.090   0.489   2.287  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.243   1.116   0.625  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.505  -0.024   1.250  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.075   0.569   1.277  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.754   0.627  -1.220  1.00  0.00           H  
HETATM   72  H41 UNL     1      -3.542  -0.710  -1.424  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.482   1.484  -1.650  1.00  0.00           H  
HETATM   74  H43 UNL     1      -2.988   1.947  -0.014  1.00  0.00           H  
HETATM   75  H44 UNL     1       7.443   2.538  -1.373  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.356   3.899   0.672  1.00  0.00           H  
HETATM   77  H46 UNL     1       8.697   2.691   0.591  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.249   2.383   1.659  1.00  0.00           H  
HETATM   79  H48 UNL     1       7.566   0.280  -1.449  1.00  0.00           H  
HETATM   80  H49 UNL     1       8.510   0.663  -0.025  1.00  0.00           H  
HETATM   81  H50 UNL     1       6.898  -0.046   0.238  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8   15   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   15   47
CONECT   11   12   12   28
CONECT   12   13   17
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16
CONECT   16   52   53   54
CONECT   17   18   19   26
CONECT   18   55   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   26
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   27   70
CONECT   27   28   71   72
CONECT   28   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0030912
     RDKit          3D
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    4.8595    3.0116    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    2.2606   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    1.6809   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.3447   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -0.1334   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    0.0122    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.3817   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.8650   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.8991   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    0.7819   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    0.2749   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.8856    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.9043    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -1.3842    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.3487   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.9332   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.2815    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -1.1262    2.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.7403    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -3.0888    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -2.0739    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -2.7487    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -0.9070    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -1.1978   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    0.2350    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -0.3706    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    0.1261   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0707   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    2.0513   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    2.8233    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.6373   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.2355    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    3.4321    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.6610   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    2.4588   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.1597   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.4074   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.2545   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.9609    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.7973    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    0.1583    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.2955   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    2.2155    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    2.4895   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.7876   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    2.8843   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9877    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -2.8029    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.2397    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.1953   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.0032    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.3087   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -1.7952   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.1258   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -2.0220    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.8983    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.2776    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -3.0109   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -3.3265    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -4.0877    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -3.2488    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -1.6955    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7211   -2.2591    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5627   -0.2915   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -1.6862   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -1.9035   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    0.4887    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    1.1157    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -0.0243    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    0.5694    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.6271   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.7102   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.4840   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.9471   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.5379   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565    3.8990    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    2.6911    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    2.3833    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    0.2800   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    0.6631   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.0458    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 15  7  1  0
 26 17  1  0
 15 10  1  0
 28 11  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a)-4,4-Dimethylergosta-8,24(28)-dien-3-ol	Generator
(3Β,5α)-4,4-dimethylergosta-8,24(28)-dien-3-ol	Generator

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

14250-23-8

SMILES

CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3

InChI Key

UEWBRSZKEWLYPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163 - 164 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	7.26	ALOGPS
logP	7.75	ChemAxon
logS	-6	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	133.55 m³·mol⁻¹	ChemAxon
Polarizability	54.55 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]+	201.916	31661259
DarkChem	[M-H]-	198.98	31661259
DeepCCS	[M-2H]-	240.658	30932474
DeepCCS	[M+Na]+	215.887	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol	CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	2998.5	Standard polar	33892256
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol	CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	3304.5	Standard non polar	33892256
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol	CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	3360.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol,1TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3)C(C)C	3421.1	Semi standard non polar	33892256
(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(C)C	3649.3	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 - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fs-1009300000-6686196cbb437da92e93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0089-2002900000-2d182bbcca14a0384a7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-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 - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-056r-1003900000-82f3d04b9e6dbe097a16	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-057i-7139400000-81fe027f977233609a54	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-00lr-9177100000-16cf131cfd1145c399d5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-365c7e937d6b6394f530	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-fe524ecb0d3e737b05c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-0a4i-3009600000-b56018e4d79a083f99f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-004i-1016900000-8e729523ceca60cbe282	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-0560-9431200000-8c29422c3563602d1c4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-053u-9320000000-c8f07e41c26a86657f06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-ab7c88d2da67861ebc1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-00b9-0004900000-ca9fd3556a7204db9748	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB002878

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12850766

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol (HMDB0030912)

MOL for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

3D MOL for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

3D SDF for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

3D-SDF for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

PDB for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

3D PDB for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

SMILES for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

INCHI for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

Structure for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

3D Structure for HMDB0030912 ((3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra