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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:59:42 UTC

Update Date

2021-09-24 07:59:42 UTC

HMDB ID

HMDB0304203

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol

Description

4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol can be found in a number of food items such as small-leaf linden, irish moss, pistachio, and pineapple, which makes 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521402D          

 29 32  0  0  0  0            999 V2000
   -3.0459   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9178   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 16 26  1  0  0  0  0
  8 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0304203
     RDKit          3D
4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533005141521402D          

 29 32  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304203

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3

> <INCHI_KEY>
QJVMEAZHJKXWJD-UHFFFAOYSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.659

> <EXACT_MASS>
396.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94100532999187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
6.623045069666668

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957245922127218

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900633661555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.52149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304203
     RDKit          3D
4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.7309   -0.1505   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -0.5373    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558   -0.8703    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.5878   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.2649   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    0.8881   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.6146   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    1.8424   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6661   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.7324   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.0127   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.1228   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.3577   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.1740    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.6762    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8955    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.9751   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.4221   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.3097    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -1.7504    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.0330    2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.6767    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031    0.3334    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -0.7920    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    0.2560    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.1433   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.6726    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    0.8920   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4566   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    0.8067   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228   -0.9601   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.0477    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -0.0026    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.2963    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -1.7136    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.8780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    0.0440   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -1.2018   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    1.7209   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.3175   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.5313    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.8138    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.7256   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    2.0990   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.5351   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.2847   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.7854   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.5853   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.1240    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -1.5563    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -1.8942    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.1827    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -2.4620   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.8850   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -3.0461   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -2.1333    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.3637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.8590   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.6884    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.9315    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.7947    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.3717    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478    1.1817    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773   -0.7260    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -0.7861   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    2.2092   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836    0.8086   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302    0.8820   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.6625    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.6749   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.0376   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    2.3468   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    1.6397   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  0
 14 19  1  0
 19 20  1  0
 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
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.376  -8.820   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.580  -0.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22   27                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   11                                                  
CONECT   22   21   23    8                                                  
CONECT   23   22   24                                                       
CONECT   24   23    7                                                       
CONECT   25   17                                                            
CONECT   26   16                                                            
CONECT   27    8                                                            
CONECT   28    6                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0304203
HETATM    1  C1  UNL     1       7.731  -0.150  -0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.647  -0.537   0.390  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.956  -0.870   1.793  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.406  -0.588  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.013  -0.265  -1.446  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.059   0.888  -1.420  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.790   0.615  -0.637  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.943   1.842  -0.698  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.141  -0.666  -0.983  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.743  -0.732  -2.458  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.454   0.013  -2.389  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.090  -0.123  -1.194  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.302   0.358  -0.557  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.683  -0.174   0.570  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.729  -0.676   1.565  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.670  -0.896   1.056  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.823  -0.975  -0.409  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.483  -2.422  -0.820  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.145  -0.310   0.926  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.500  -1.750   0.577  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.391  -0.033   2.391  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.687   0.677   2.655  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.803   0.333   1.729  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.521  -0.792   2.154  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.414   0.256   0.278  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.254   1.143  -0.603  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.971   0.673   0.151  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.536   0.892  -1.258  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.109   1.457  -1.200  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.513   0.807  -1.060  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.923  -0.960  -1.278  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.645   0.048   0.063  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.808  -0.003   2.457  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.976  -1.296   1.901  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.261  -1.714   2.079  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.589  -0.878   0.649  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.892   0.044  -2.028  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.548  -1.202  -1.839  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.604   1.721  -0.878  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.852   1.318  -2.419  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.140   0.531   0.426  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.121   1.814   0.081  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.543   2.726  -0.380  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.565   2.099  -1.694  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.813  -1.535  -0.822  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.477  -0.285  -3.119  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.605  -1.785  -2.783  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.015   0.585  -3.192  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.669   0.124   2.364  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.125  -1.556   2.118  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.990  -1.894   1.487  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.373  -0.183   1.554  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.063  -2.462  -1.759  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.177  -2.885  -0.043  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.411  -3.046  -0.818  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.354  -2.133   1.129  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.613  -2.364   0.914  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.548  -1.859  -0.506  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.584   0.688   2.716  1.00  0.00           H  
HETATM   60  H31 UNL     1      -3.254  -0.931   3.020  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.551   1.795   2.745  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.017   0.372   3.692  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.548   1.182   1.798  1.00  0.00           H  
HETATM   64  H35 UNL     1      -7.477  -0.726   2.008  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.583  -0.786  -0.053  1.00  0.00           H  
HETATM   66  H37 UNL     1      -6.061   2.209  -0.459  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.084   0.809  -1.660  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.330   0.882  -0.388  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.885   1.662   0.681  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.152   1.675  -1.700  1.00  0.00           H  
HETATM   71  H42 UNL     1      -3.476  -0.038  -1.845  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.084   2.347  -0.539  1.00  0.00           H  
HETATM   73  H44 UNL     1      -1.750   1.640  -2.218  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   17   45
CONECT   10   11   46   47
CONECT   11   12   12   48
CONECT   12   13   17
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18
CONECT   18   53   54   55
CONECT   19   20   21   27
CONECT   20   56   57   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   25   63
CONECT   24   64
CONECT   25   26   27   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   72   73
END

HMDB0304203
     RDKit          3D
4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.7309   -0.1505   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -0.5373    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558   -0.8703    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.5878   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.2649   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    0.8881   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.6146   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    1.8424   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6661   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.7324   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.0127   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.1228   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.3577   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.1740    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.6762    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8955    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.9751   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.4221   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.3097    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -1.7504    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.0330    2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.6767    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031    0.3334    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -0.7920    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    0.2560    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.1433   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.6726    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    0.8920   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4566   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    0.8067   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228   -0.9601   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.0477    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -0.0026    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.2963    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -1.7136    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.8780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    0.0440   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -1.2018   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    1.7209   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.3175   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.5313    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.8138    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.7256   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    2.0990   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.5351   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.2847   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.7854   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.5853   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.1240    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -1.5563    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -1.8942    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.1827    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -2.4620   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.8850   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -3.0461   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -2.1333    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.3637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.8590   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.6884    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.9315    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.7947    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.3717    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478    1.1817    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773   -0.7260    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -0.7861   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    2.2092   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836    0.8086   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302    0.8820   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.6625    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.6749   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.0376   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    2.3468   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    1.6397   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  0
 14 19  1  0
 19 20  1  0
 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
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
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 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.659

Monoisotopic Molecular Weight

396.339216037

IUPAC Name

2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

Traditional Name

2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3

InChI Identifier

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3

InChI Key

QJVMEAZHJKXWJD-UHFFFAOYSA-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
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

a 3-β-hydroxysterol (CPD-12853 )

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.84	ALOGPS
logP	6.62	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	4	ChemAxon
Refractivity	126.52 m³·mol⁻¹	ChemAxon
Polarizability	50.94 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
AllCCS	[M+H]+	206.077	32859911
AllCCS	[M+H-H2O]+	203.88	32859911
AllCCS	[M+Na]+	208.679	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M-H]-	207.454	32859911
AllCCS	[M+Na-2H]-	209.121	32859911
AllCCS	[M+HCOO]-	211.114	32859911
DeepCCS	[M-2H]-	233.744	30932474
DeepCCS	[M+Na]+	208.972	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 10V, Positive-QTOF	splash10-004j-0009000000-ce8ed4fab68a65f847d0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 20V, Positive-QTOF	splash10-0a71-3229000000-031f15015cc6b1edcfbb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 40V, Positive-QTOF	splash10-0a4r-4449000000-fe6a919783b1dd94af8a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 10V, Negative-QTOF	splash10-0002-0009000000-5546c0ffc5d51e755214	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 20V, Negative-QTOF	splash10-0002-0009000000-5a07bbf7030d7d7aab02	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 40V, Negative-QTOF	splash10-01t9-1009000000-cbfb1a0061c1d3fdda38	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 10V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 20V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 40V, Negative-QTOF	splash10-0007-0009000000-fe0523bf22012f8f260d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 10V, Positive-QTOF	splash10-002b-0029000000-7c16672856c552dbf7a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 20V, Positive-QTOF	splash10-0670-3089000000-50e296554fca4f853449	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol 40V, Positive-QTOF	splash10-0a59-9861000000-8b9bf3c8a600988c47ff	2021-10-21	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

FDB030543

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

Not Available

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

Not Available

Showing metabocard for 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol (HMDB0304203)

MOL for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

3D MOL for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

3D SDF for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

3D-SDF for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

PDB for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

3D PDB for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

SMILES for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

INCHI for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

Structure for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

3D Structure for HMDB0304203 (4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra