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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:58:27 UTC

Update Date

2021-09-24 07:58:27 UTC

HMDB ID

HMDB0304200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol

Description

4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol can be found in a number of food items such as black walnut, moth bean, sourdock, and chinese water chestnut, which makes 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141512332D          

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M  END

HMDB0304200
     RDKit          3D
4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol
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M  END


  Mrv1533005141512332D          

 31 34  0  0  0  0            999 V2000
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 15 26  1  0  0  0  0
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  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
  3 30  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304200

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(CO)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3

> <INCHI_KEY>
QFGCPIMZVWPNNF-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.152272327902594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-2,15-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.022113252666669

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.593826992516945

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75125554684179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325873579931205

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-2,15-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304200
     RDKit          3D
4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.5757    0.3060    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.1484    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947    0.9244    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.0004    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.6410    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.4734    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.3057    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.7437   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    0.1789   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.7614    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.8011   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8278   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.9340   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.7302   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    0.7003   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    1.2668    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    1.2670    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -0.5598   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -0.4520   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -1.7514   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -1.6944   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.4715   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.5328   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.3540    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.5629    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4213    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.0632    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5965    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.7836   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    0.0009   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552   -1.4206   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -0.2595    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187    0.9783    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6604    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    1.5001   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -0.5967    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.7782    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.4401    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.1511    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.9161    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    2.2057    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.2839    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -0.6079   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -1.8049   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    1.0008   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.2981   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.8177    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.6927   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    2.0789   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    2.8450   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.8567    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.4631   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244    0.6130    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    2.2720    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6232    0.8032    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254   -0.8704   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    0.3358   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -2.7116   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -1.8806   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.6494   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -1.6103    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.1336   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -1.5928   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.0082   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -0.1900    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -1.8789   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -2.4147    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -2.2623    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -1.6773    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.4128    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.6794    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.1596    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.6005   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.8725   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.6286   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.3122   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905   -2.0446   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -0.6466   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -2.0947   -1.7807 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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 11  1  0
 22 14  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
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  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      -1.819 -14.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.486 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.848 -14.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.182 -13.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.515 -14.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.849 -13.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.183 -14.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.590 -13.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.065 -11.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.572 -11.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.602 -12.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.109 -12.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.584 -10.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.091 -10.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.121 -11.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.645 -13.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.139 -13.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.663 -15.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.157 -15.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.126 -14.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.620 -14.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.850 -15.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.344 -15.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.676 -14.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.182 -14.091   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.628 -11.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.078 -11.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.445 -12.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.849 -11.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.848 -15.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.486 -11.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   21   28                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   11                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   16   25                                                       
CONECT   25   24                                                            
CONECT   26   15                                                            
CONECT   27   12                                                            
CONECT   28    8                                                            
CONECT   29    6                                                            
CONECT   30    3                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0304200
HETATM    1  C1  UNL     1       7.576   0.306   1.127  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.537   0.148   0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.295   0.924   0.612  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.161  -0.000   0.857  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.836   0.641   1.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.910   1.473   2.397  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.771  -0.306   0.953  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.713  -0.744  -0.491  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.624   0.179  -1.048  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.114   0.761   0.102  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.583   0.801  -0.025  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.243   1.828  -0.549  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.699   1.934  -0.706  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.450   0.730  -0.170  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.841   0.700  -0.635  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.742   1.267   0.476  1.00  0.00           C  
HETATM   17  O1  UNL     1      -8.069   1.267   0.104  1.00  0.00           O  
HETATM   18  C17 UNL     1      -6.424  -0.560  -1.098  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.952  -0.452  -2.410  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.518  -1.751  -1.118  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.417  -1.694  -0.105  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.594  -0.472  -0.450  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.214  -0.533  -1.889  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.380  -0.354   0.456  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.499  -1.563   0.408  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.336  -1.421   1.301  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.365  -0.063   1.269  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.052   0.597   2.595  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.604  -0.784  -0.854  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.419   0.001  -2.137  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.955  -1.421  -0.900  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.479  -0.260   0.913  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.519   0.978   1.969  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.535   1.660   1.358  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.091   1.500  -0.342  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.478  -0.597   1.790  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.132  -0.778   0.089  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.748   1.440   0.335  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.811   2.151   2.269  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.127   0.916   3.326  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.089   2.206   2.481  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.035  -1.284   1.502  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.650  -0.608  -1.048  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.435  -1.805  -0.607  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.195   1.001  -1.578  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.039  -0.298  -1.829  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.207   1.818   0.277  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.649   2.693  -0.904  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.964   2.079  -1.779  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.049   2.845  -0.155  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.414   0.857   0.955  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.945   1.463  -1.465  1.00  0.00           H  
HETATM   53  H22 UNL     1      -6.624   0.613   1.385  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.386   2.272   0.801  1.00  0.00           H  
HETATM   55  H24 UNL     1      -8.623   0.803   0.781  1.00  0.00           H  
HETATM   56  H25 UNL     1      -7.325  -0.870  -0.486  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.512   0.336  -2.511  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.077  -2.712  -0.931  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.057  -1.881  -2.117  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.833  -2.649  -0.245  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.844  -1.610   0.894  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.028  -0.134  -2.556  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.045  -1.593  -2.232  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.304   0.008  -2.176  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.715  -0.190   1.507  1.00  0.00           H  
HETATM   66  H35 UNL     1      -1.286  -1.879  -0.630  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.123  -2.415   0.817  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.375  -2.262   1.067  1.00  0.00           H  
HETATM   69  H38 UNL     1      -0.674  -1.677   2.350  1.00  0.00           H  
HETATM   70  H39 UNL     1       0.791   0.413   3.374  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.235   1.679   2.466  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.903   0.160   3.030  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.850  -1.600  -0.766  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.128   0.873  -2.076  1.00  0.00           H  
HETATM   75  H44 UNL     1       6.797  -0.629  -2.974  1.00  0.00           H  
HETATM   76  H45 UNL     1       5.377   0.312  -2.286  1.00  0.00           H  
HETATM   77  H46 UNL     1       8.190  -2.045  -0.009  1.00  0.00           H  
HETATM   78  H47 UNL     1       8.747  -0.647  -1.060  1.00  0.00           H  
HETATM   79  H48 UNL     1       8.048  -2.095  -1.781  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   27   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   27   47
CONECT   11   12   12   24
CONECT   12   13   48
CONECT   13   14   49   50
CONECT   14   15   22   51
CONECT   15   16   18   52
CONECT   16   17   53   54
CONECT   17   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   77   78   79
END

HMDB0304200
     RDKit          3D
4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.5757    0.3060    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.1484    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947    0.9244    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.0004    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.6410    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.4734    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.3057    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.7437   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    0.1789   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.7614    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.8011   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8278   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.9340   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.7302   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    0.7003   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    1.2668    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    1.2670    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -0.5598   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -0.4520   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -1.7514   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -1.6944   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.4715   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.5328   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.3540    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.5629    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4213    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.0632    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5965    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.7836   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    0.0009   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552   -1.4206   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -0.2595    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187    0.9783    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6604    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    1.5001   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -0.5967    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.7782    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.4401    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.1511    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.9161    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    2.2057    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.2839    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -0.6079   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -1.8049   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    1.0008   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.2981   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.8177    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.6927   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    2.0789   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    2.8450   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.8567    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.4631   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244    0.6130    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    2.2720    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6232    0.8032    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254   -0.8704   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    0.3358   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -2.7116   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -1.8806   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.6494   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -1.6103    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.1336   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -1.5928   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.0082   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -0.1900    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -1.8789   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -2.4147    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -2.2623    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -1.6773    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.4128    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.6794    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.1596    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.6005   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.8725   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.6286   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.3122   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905   -2.0446   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -0.6466   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -2.0947   -1.7807 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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 11  1  0
 22 14  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
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.701

Monoisotopic Molecular Weight

428.365430786

IUPAC Name

6-(hydroxymethyl)-2,15-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

6-(hydroxymethyl)-2,15-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(CO)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3

InChI Key

QFGCPIMZVWPNNF-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

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sterol (CPD-12907 )

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	6.22	ALOGPS
logP	6.02	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.24 m³·mol⁻¹	ChemAxon
Polarizability	53.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	209.927	32859911
AllCCS	[M+H-H2O]+	207.989	32859911
AllCCS	[M+Na]+	212.213	32859911
AllCCS	[M+NH4]+	211.705	32859911
AllCCS	[M-H]-	207.539	32859911
AllCCS	[M+Na-2H]-	209.741	32859911
AllCCS	[M+HCOO]-	212.318	32859911
DeepCCS	[M-2H]-	244.672	30932474
DeepCCS	[M+Na]+	219.964	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-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 10V, Positive-QTOF	splash10-03fr-0004900000-72c9e52eaae7691c2f4c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 20V, Positive-QTOF	splash10-01u3-4019400000-501aaf6902fb50dcfc3f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 40V, Positive-QTOF	splash10-003r-9177200000-cdc8dc9628514968767c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 10V, Negative-QTOF	splash10-004i-0001900000-2d71dce16391cdc37396	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 20V, Negative-QTOF	splash10-004i-0008900000-f5fda801888c3e2203fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 40V, Negative-QTOF	splash10-001i-1009000000-efb780e2b2eef94cba59	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 10V, Positive-QTOF	splash10-00or-1028900000-a816b19d9673d4fdd2df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 20V, Positive-QTOF	splash10-0a7i-9027300000-328151bce9e744f4353d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 40V, Positive-QTOF	splash10-05oc-9121000000-dfe8aacf6085ee848c57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 10V, Negative-QTOF	splash10-004i-0001900000-880a30d85ef598810ad1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 20V, Negative-QTOF	splash10-004i-0003900000-0010d5f2a10ab3c1c785	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol 40V, Negative-QTOF	splash10-004j-0009100000-10883fc7a2fab416e1df	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

FDB030539

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

75595947

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-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol (HMDB0304200)

MOL for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

3D MOL for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

3D SDF for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

3D-SDF for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

PDB for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

3D PDB for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

SMILES for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

INCHI for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

Structure for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

3D Structure for HMDB0304200 (4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra