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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:13:16 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062390

Secondary Accession Numbers

HMDB62390

Metabolite Identification

Common Name

4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol

Description

4alpha-hydroxymethyl-4beta-methylzymosterol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4alpha-hydroxymethyl-4beta-methylzymosterol is considered to be a sterol lipid molecule. 4alpha-hydroxymethyl-4beta-methylzymosterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

22298936
  Mrv1652301181918032D          

 31 34  0  0  1  0            999 V2000
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    3.5888   -3.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0062390
     RDKit          3D
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

22298936
  Mrv1652301181918032D          

 31 34  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0062390

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
LEUVIESGHNFBEK-WKYRUEGDSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40290155349408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6R,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.125854244333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269638302743651

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485017854276311

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829112703743

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062390
     RDKit          3D
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.3418    2.6445   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    1.3742    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.1625    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.4175    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    0.2845    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.0639    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.2444   -0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4712   -1.4923   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.0266   -0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2919   -0.3522   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.5450   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.0511   -1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1860   -0.4788   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.5441    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.7691    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.0809    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.6190   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0151   -2.0978   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.3976    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018   -1.7416    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    0.5385    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.5718    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    1.0796    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3808    0.3007    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    0.3622   -0.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0191   -0.9062   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    1.2720   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.5164   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    0.2308   -0.5078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4359   -0.2673   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8386   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925    3.3794   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    2.3482   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    3.0848    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -0.0406   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    0.3767    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -0.7078    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    2.3773    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.5671    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -0.6623    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.9689    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -0.8067    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.5900   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -1.9733    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -1.3307   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -2.2738   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    1.1044   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.4704   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -1.2566   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.0129   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -1.6242   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    1.0718   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.4273    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.8765    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    1.0028    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.2686    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -2.5670   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.3185   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.6297    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -2.0402    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.7868    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.5445    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    1.1014    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.0167    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    2.4685    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    1.9444    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    1.9775    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496    0.8750    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.7994   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475   -1.1211    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -0.8552   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    2.1969   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    0.7083   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151    2.4957   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.3149   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.0363   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.5734   -2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.4643   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.9491   -2.1492 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 17  9  1  0
 29 19  1  0
 17 12  1  0
 31 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 18-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 22298936                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JAN-19         0                                  
HETATM    1  O   UNK     0       3.905  -3.888   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.699  -6.626   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.211   0.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.211  -0.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.142  -1.508   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.129  -3.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.668   1.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.543  -0.727   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.877  -1.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.877   1.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.689  -3.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.668  -1.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.567   0.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.543   0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.519  -3.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.902  -3.101   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.714  -0.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.242  -3.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.146   2.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.211   2.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.254  -1.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.154   0.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.924  -5.295   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.464  -5.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.653   3.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.118   3.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.132   4.527   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.639   4.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.117   6.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.624   6.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.088   7.455   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   23                                                            
CONECT    3    4    7   10   20                                             
CONECT    4    3    9   12                                                  
CONECT    5    6    8   17   22                                             
CONECT    6    5   11   15                                                  
CONECT    7    3   13   19                                                  
CONECT    8    5    9   14                                                  
CONECT    9    4    8   16                                                  
CONECT   10    3   14                                                       
CONECT   11    6   18   23   24                                             
CONECT   12    4   13                                                       
CONECT   13    7   12                                                       
CONECT   14    8   10                                                       
CONECT   15    6   16                                                       
CONECT   16    9   15                                                       
CONECT   17    5   21                                                       
CONECT   18    1   11   21                                                  
CONECT   19    7   25   26                                                  
CONECT   20    3                                                            
CONECT   21   17   18                                                       
CONECT   22    5                                                            
CONECT   23    2   11                                                       
CONECT   24   11                                                            
CONECT   25   19   27                                                       
CONECT   26   19                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0062390
HETATM    1  C1  UNL     1       7.342   2.644  -0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.896   1.374   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.693   0.162   0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.847   1.417   1.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.273   0.285   1.848  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.823   0.064   1.424  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.728  -0.244  -0.048  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.471  -1.492  -0.358  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.401  -0.027  -0.579  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.292  -0.352  -2.085  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.814  -0.545  -2.342  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.180  -0.051  -1.088  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.186  -0.479  -0.854  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.647  -0.544   0.381  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.680  -0.769   1.481  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.653  -0.081   1.256  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.185  -0.619  -0.046  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.015  -2.098  -0.132  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.108  -0.398   0.644  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.602  -1.742   1.071  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.300   0.538   1.849  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.343   1.572   1.604  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.565   1.080   0.894  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.381   0.301   1.748  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.269   0.362  -0.389  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.019  -0.906  -0.566  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.660   1.272  -1.568  1.00  0.00           C  
HETATM   28  O2  UNL     1      -7.028   1.516  -1.412  1.00  0.00           O  
HETATM   29  C27 UNL     1      -3.756   0.231  -0.508  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.436  -0.267  -1.876  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.057  -0.839  -2.027  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.493   3.379  -0.371  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.580   2.348  -1.406  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.199   3.085   0.176  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.677  -0.041  -1.034  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.756   0.377   0.332  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.403  -0.708   0.645  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.315   2.377   1.232  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.248   0.567   2.933  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.788  -0.662   1.780  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.265   0.969   1.700  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.476  -0.807   2.036  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.389   0.590  -0.519  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.774  -1.973   0.598  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.427  -1.331  -0.910  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.847  -2.274  -0.866  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.226   1.104  -0.585  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.731   0.470  -2.677  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.881  -1.257  -2.337  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.500   0.013  -3.249  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.583  -1.624  -2.536  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.278   1.072  -1.091  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.063  -0.427   2.464  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.517  -1.877   1.632  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.448   1.003   1.091  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.259  -0.269   2.129  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.504  -2.567  -0.988  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.085  -2.318  -0.293  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.255  -2.630   0.825  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.949  -2.040   1.949  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.620  -1.787   1.443  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.454  -2.544   0.335  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.336   1.101   2.032  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.520  -0.017   2.766  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.938   2.468   1.092  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.683   1.944   2.610  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.186   1.977   0.670  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.950   0.875   2.321  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.415  -1.799  -0.816  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.647  -1.121   0.350  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.792  -0.855  -1.391  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.087   2.197  -1.584  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.575   0.708  -2.530  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.215   2.496  -1.470  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.408   1.315  -0.504  1.00  0.00           H  
HETATM   76  H45 UNL     1      -4.159  -1.036  -2.217  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.556   0.573  -2.625  1.00  0.00           H  
HETATM   78  H47 UNL     1      -1.618  -0.464  -2.973  1.00  0.00           H  
HETATM   79  H48 UNL     1      -2.104  -1.949  -2.149  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   17   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   17   52
CONECT   13   14   14   31
CONECT   14   15   19
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   57   58   59
CONECT   19   20   21   29
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   29
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   74
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   78   79
END

HMDB0062390
     RDKit          3D
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.3418    2.6445   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    1.3742    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.1625    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.4175    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    0.2845    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.0639    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.2444   -0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4712   -1.4923   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.0266   -0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2919   -0.3522   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.5450   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.0511   -1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1860   -0.4788   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.5441    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.7691    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.0809    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.6190   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0151   -2.0978   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.3976    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018   -1.7416    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    0.5385    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.5718    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    1.0796    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3808    0.3007    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    0.3622   -0.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0191   -0.9062   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    1.2720   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.5164   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    0.2308   -0.5078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4359   -0.2673   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8386   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925    3.3794   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    2.3482   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    3.0848    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -0.0406   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    0.3767    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -0.7078    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    2.3773    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.5671    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -0.6623    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.9689    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -0.8067    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.5900   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -1.9733    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -1.3307   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -2.2738   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    1.1044   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.4704   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -1.2566   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.0129   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -1.6242   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    1.0718   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.4273    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.8765    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    1.0028    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.2686    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -2.5670   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.3185   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.6297    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -2.0402    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.7868    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.5445    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    1.1014    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.0167    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    2.4685    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    1.9444    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    1.9775    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496    0.8750    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.7994   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475   -1.1211    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -0.8552   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    2.1969   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    0.7083   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151    2.4957   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.3149   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.0363   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.5734   -2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.4643   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.9491   -2.1492 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 17  9  1  0
 29 19  1  0
 17 12  1  0
 31 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
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 10 49  1  0
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 12 52  1  6
 15 53  1  0
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 26 69  1  0
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 27 72  1  0
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 28 74  1  0
 29 75  1  6
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,4alpha,5alpha)-4-(Hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol	ChEBI
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	ChEBI
(3b,4a,5a)-4-(Hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol	Generator
(3Β,4α,5α)-4-(hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol	Generator
4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol	Generator
4Α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol	Generator
4a-Hydroxymethyl-4b-methylzymosterol	Generator
4Α-hydroxymethyl-4β-methylzymosterol	Generator

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.701

Monoisotopic Molecular Weight

428.365430786

IUPAC Name

(2S,5S,6R,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,6R,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(CO)[C@]1([H])CC3

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

InChI Key

LEUVIESGHNFBEK-WKYRUEGDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diol (CHEBI:87289 )
3beta-sterol (CHEBI:87289 )
Cholesterol and derivatives (LMST01010232 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0021 g/l	ALOGPS
LogP	6.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.04	ALOGPS
logP	6.13	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	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	5	ChemAxon
Refractivity	131.84 m³·mol⁻¹	ChemAxon
Polarizability	54.4 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.49	31661259
DarkChem	[M-H]-	196.402	31661259
DeepCCS	[M-2H]-	237.858	30932474
DeepCCS	[M+Na]+	211.875	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(CO)[C@]1([H])CC3	2728.3	Standard polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(CO)[C@]1([H])CC3	3463.0	Standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(CO)[C@]1([H])CC3	3612.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(CO)[C@@H]1CC3	3460.4	Semi standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO[Si](C)(C)C)[C@@H]1CC3	3451.3	Semi standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,2TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)[C@@H]1CC3	3429.6	Semi standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)[C@@H]1CC3	3691.6	Semi standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3	3690.1	Semi standard non polar	33892256
4??-hydroxymethyl-4??-methyl-5??-cholesta-8,24-dien-3??-ol,2TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3	3922.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2009600000-cadfeaf870ab9d747b7f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3101390000-8cdf44e99140453662b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-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 - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF	splash10-03fr-0004900000-3044eea57f4cb0f7355a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF	splash10-03dl-3029500000-911394429343958353fe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF	splash10-0bt9-3239100000-36630c1b7913fd08fcbc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF	splash10-004i-0001900000-00997389420c37361f44	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF	splash10-004i-0008900000-bd8964ec07ec3f9c78d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF	splash10-001i-0009000000-36a1f3b963f9cf7f6010	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF	splash10-004i-1007900000-9c773d4612cd2589c0d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF	splash10-004j-4249700000-1a700f4614aec501703d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF	splash10-066u-9424000000-6bc5f7ea10434803431a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF	splash10-004i-0000900000-334f2eaea2d12cff5b47	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF	splash10-004i-0007900000-1da823c373cd28dcfdd4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-4575

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22298936

PDB ID

Not Available

ChEBI ID

87289

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol (HMDB0062390)

MOL for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

3D MOL for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

3D SDF for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

3D-SDF for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

PDB for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

3D PDB for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

SMILES for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

INCHI for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

Structure for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

3D Structure for HMDB0062390 (4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra