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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:20 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012167

Secondary Accession Numbers

HMDB12167

Metabolite Identification

Common Name

4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

Description

4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol is a 3-beta-hydroxysterol that is an intermediate in cholesterol biosynthesis I and in cholesterol biosynthesis III (via desmosterol). It is a substrate for C-4 methyl sterol oxidase (SC4MOL) and can be generated from the enzymatic reduction of 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol or from the enzymatic oxidation of 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol. The sequence of reactions and the types of intermediates in cholesterol biosynthesis II may vary. Alternate routes exist because reduction of the carbon 24,25 double bond on the hydrocarbon side chain of the sterol ring structure by sterol delta24-reductase can occur at multiple points in the pathway, giving rise to different intermediates. These intermediates, with or without a double bond in the hydrocarbon side chain, can serve as substrates for the other enzymes in the pathway. The sequence of reactions and the types of intermediates in cholesterol biosynthesis III (via desmosterol) may vary. Alternate routes exist because reduction of the carbon 24,25 double bond on the hydrocarbon side chain of the sterol ring structure by sterol delta24-reductase can occur at multiple points in the pathway, giving rise to different intermediates. These intermediates, with or without a double bond in the hydrocarbon side chain, can serve as substrates for the other enzymes in the pathway. In cholesterol biosynthesis I, 4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol is an intermediate in the conversion of lanosterol to cholesterol. The enzymology of this multistep conversion was largely determined in rat liver and the human pathway is therefore inferred from this work. Indeed, the order of some of the reactions in this pathway may vary. The lanosterol-to-cholesterol conversion involves the oxidative removal of three methyl groups, reduction of double bonds, and migration of the lanosterol double bond to a new position in cholesterol. The reactions in the lanosterol pathway are catalyzed by membrane-bound enzymes. Human genes have been identified for all the enzymes in this pathway and human disorders of cholesterol metabolism have been associated with genetic defects in most of these enzymes.

Structure

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


  Mrv0541 02241203482D          

 31 34  0  0  1  0            999 V2000
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 28 25  1  6  0  0  0
 25 30  2  0  0  0  0
 28 31  1  1  0  0  0
M  END

HMDB0012167
     RDKit          3D
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241203482D          

 31 34  0  0  1  0            999 V2000
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 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  1  0  0  0
 24 28  1  0  0  0  0
 28 25  1  6  0  0  0
 25 30  2  0  0  0  0
 28 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012167

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/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/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
GFGANDKVOKQAGH-AEWFMJFUSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.01733297949153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.439701747666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541634394315103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9992891159265733

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.86139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0012167
     RDKit          3D
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.3882    0.4089   -2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    0.4853   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    0.6070   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    0.4500   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    0.5288    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.6306    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.0063    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -2.3393    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.0644    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    1.2459    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.6847   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.8269    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    0.5752   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.1644    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.7552    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.3556    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.5365    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -1.1012   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.4449    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5595   -1.9715    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.0369    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    0.4259    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.2350    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1842    1.4565    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    0.4114   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2495   -0.8210   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    1.2027   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    0.5950   -3.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.0990   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.3249   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.0531   -1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -0.1838   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -0.0136   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.4275   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2296    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6638   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    1.5710    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.3561   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    1.5259    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    0.5888    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -1.5185    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -0.5516    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.3041   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -3.0061    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.8169    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -2.0971    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.0907    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.0656    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.2344   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    2.7515   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.6262   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.1522    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -1.5897    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.0072    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.3347    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.5221    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -1.9379   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.5404   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.3853   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -2.3352    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -2.3045   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -2.4831    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.7747    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    0.8888    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.1007    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -0.4218    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    2.1892    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    2.4048    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -1.4021   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.4707   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -0.4586   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.2609   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301   -0.6784   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    2.1865   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.5422   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.2723   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    2.0063   -1.8490 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  6
 14 19  1  0
 19 20  1  6
 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  6
 27 28  2  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  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 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  1
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      38.115 -20.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.133 -21.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.505 -17.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.864 -19.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.594 -21.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.072 -19.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.578 -19.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.042 -18.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.261 -24.471   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.965 -21.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.059 -22.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.927 -25.241   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.927 -20.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.926 -22.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.261 -19.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.260 -22.161   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.609 -20.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.535 -18.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.261 -22.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.059 -20.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.595 -22.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.927 -22.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.594 -24.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.926 -24.471   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.030 -26.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.595 -20.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.594 -22.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.260 -25.241   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.592 -25.241   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      24.260 -27.908   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.490 -26.575   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   18                                                       
CONECT    9   19   12                                                       
CONECT   10   20   11                                                       
CONECT   11   10   21                                                       
CONECT   12    9   23                                                       
CONECT   13   22   15                                                       
CONECT   14   16   24                                                       
CONECT   15   13   26                                                       
CONECT   16   14   27                                                       
CONECT   17    1    2    7                                                  
CONECT   18    3    8   20                                                  
CONECT   19    9   21   22                                                  
CONECT   20   10   18   26                                                  
CONECT   21   11   19   26                                                  
CONECT   22   13   19   27                                                  
CONECT   23   12   27   28                                                  
CONECT   24   14   29   28                                                  
CONECT   25   28   30                                                       
CONECT   26    4   15   20   21                                             
CONECT   27    5   16   22   23                                             
CONECT   28   23   24   25   31                                             
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0012167
HETATM    1  C1  UNL     1       7.388   0.409  -2.751  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.019   0.485  -1.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.111   0.607  -0.315  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.746   0.450  -0.888  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.396   0.529   0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.647  -0.631   1.055  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.318  -1.006   0.601  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.006  -2.339   1.370  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.179  -0.064   0.834  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.410   1.246   0.147  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.038   1.685  -0.410  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.128   0.827   0.326  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.204   0.575  -0.256  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.977  -0.164   0.521  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.283  -0.755   1.717  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.055  -1.356   1.330  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.846  -0.536   0.355  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.814  -1.101  -1.011  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.419  -0.445   0.321  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.559  -1.971   0.277  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.119   0.037   1.558  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.540   0.426   1.398  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.818   1.235   0.162  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.184   1.456   0.091  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.378   0.411  -1.024  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.250  -0.821  -1.118  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.618   1.203  -2.259  1.00  0.00           C  
HETATM   28  O2  UNL     1      -5.804   0.595  -3.293  1.00  0.00           O  
HETATM   29  C27 UNL     1      -3.924   0.099  -0.955  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.171   1.325  -1.434  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.687   1.053  -1.545  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.317  -0.184  -2.925  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.571  -0.014  -3.364  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.603   1.427  -3.172  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.129  -0.230   0.405  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.108   0.664  -0.819  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.953   1.571   0.223  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.016   0.356  -1.684  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.969   1.526   0.790  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.400   0.589   1.090  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.358  -1.519   0.934  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.660  -0.552   2.199  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.298  -1.304  -0.454  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.896  -3.006   1.299  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.114  -2.817   1.013  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.884  -2.097   2.443  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.005   0.091   1.952  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.661   2.066   0.880  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.074   1.234  -0.711  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.829   2.752  -0.175  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.016   1.626  -1.512  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.081   1.152   1.386  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.885  -1.590   2.158  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.181  -0.007   2.529  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.220  -2.335   0.834  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.573  -1.522   2.301  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.507  -1.938  -1.194  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.217  -1.540  -1.160  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.945  -0.385  -1.834  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.226  -2.335   1.094  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.999  -2.305  -0.694  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.591  -2.483   0.367  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.058  -0.775   2.313  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.536   0.889   2.019  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.796   1.101   2.269  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.265  -0.422   1.498  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.283   2.189   0.202  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.365   2.405   0.358  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.009  -1.402  -2.033  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.204  -1.471  -0.249  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.299  -0.459  -1.227  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.627   2.261  -2.243  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.730  -0.678  -1.755  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.302   2.186  -0.765  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.547   1.542  -2.458  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.581   0.272  -2.351  1.00  0.00           H  
HETATM   77  H46 UNL     1      -1.210   2.006  -1.849  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   28   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   76   77
END

HMDB0012167
     RDKit          3D
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.3882    0.4089   -2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    0.4853   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    0.6070   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    0.4500   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    0.5288    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.6306    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.0063    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -2.3393    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.0644    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    1.2459    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.6847   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.8269    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    0.5752   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.1644    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.7552    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.3556    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.5365    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -1.1012   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.4449    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5595   -1.9715    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.0369    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    0.4259    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.2350    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1842    1.4565    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    0.4114   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2495   -0.8210   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    1.2027   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    0.5950   -3.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.0990   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.3249   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.0531   -1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -0.1838   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -0.0136   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.4275   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2296    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6638   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    1.5710    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.3561   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    1.5259    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    0.5888    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -1.5185    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -0.5516    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.3041   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -3.0061    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.8169    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -2.0971    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.0907    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.0656    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.2344   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    2.7515   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.6262   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.1522    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -1.5897    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.0072    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.3347    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.5221    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -1.9379   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.5404   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.3853   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -2.3352    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -2.3045   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -2.4831    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.7747    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    0.8888    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.1007    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -0.4218    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    2.1892    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    2.4048    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -1.4021   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.4707   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -0.4586   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.2609   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301   -0.6784   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    2.1865   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.5422   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.2723   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    2.0063   -1.8490 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  6
 14 19  1  0
 19 20  1  6
 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  6
 27 28  2  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  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 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  1
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4a-Formyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol	Generator
4Α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol	Generator
4a-Formyl-4beta-methyl-5a-cholesta-8,24-dien-3beta-ol	HMDB
4alpha-Formyl-4b-methyl-5alpha-cholesta-8,24-dien-3b-ol	HMDB

Chemical Formula

C₂₉H₄₆O₂

Average Molecular Weight

426.6743

Monoisotopic Molecular Weight

426.349780716

IUPAC Name

(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

Traditional Name

(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3

InChI Identifier

InChI=1S/C29H46O2/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/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1

InChI Key

GFGANDKVOKQAGH-AEWFMJFUSA-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-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012167)

Source

Endogenous

Endogenous (HMDB: HMDB0012167)

Animal

Animal (HMDB: HMDB0012167)

Exogenous

Food

Food (HMDB: HMDB0012167)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0012167)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012167)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012167)
Bloch Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121057)

Lipid metabolism pathway (HMDB: HMDB0012167)

Cellular process

Cell signaling (HMDB: HMDB0012167)

Biochemical process

Lipid transport (HMDB: HMDB0012167)

Role

Biological role

Energy source (HMDB: HMDB0012167)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012167)

Physical Properties

State

Solid

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
Water Solubility	0.0012 g/L	ALOGPS
logP	6.17	ALOGPS
logP	6.44	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.86 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.75	31661259
DarkChem	[M-H]-	192.934	31661259
DeepCCS	[M-2H]-	238.126	30932474
DeepCCS	[M+Na]+	213.55	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	211.4	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.75 minutes	32390414
Predicted by Siyang on May 30, 2022	25.2339 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3658.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	707.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	308.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	268.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	595.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1016.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1114.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1960.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	696.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1949.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	742.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	582.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	705.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3	3085.0	Standard polar	33892256
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3	3412.2	Standard non polar	33892256
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3	3522.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C=O)C1CC3	3453.7	Semi standard non polar	33892256
4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)C1CC3	3667.2	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 - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2009300000-32e58ea855a889aaf3f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00lr-3002900000-4bb669e7eec0092ae665	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-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 - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Positive-QTOF	splash10-0a6r-0003900000-67853237fe0b98fdcd3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Positive-QTOF	splash10-0a4i-5139600000-7c35d3630523d58b613e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Positive-QTOF	splash10-0ly9-3139100000-e79fbee59f33674380cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Negative-QTOF	splash10-004i-0001900000-031bc893cf34140f271c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Negative-QTOF	splash10-004i-0002900000-e669e90a25079807bc06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Negative-QTOF	splash10-0a5a-1009200000-2c6f5c897175f836e3c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Negative-QTOF	splash10-004i-0000900000-e0002f0b464d749332dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Negative-QTOF	splash10-004i-0004900000-358ecd7f3ef2a7100c3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Negative-QTOF	splash10-00di-0007900000-83e4da89a20cc8ab08bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Positive-QTOF	splash10-004i-0009700000-8f5ef82f1ea9dfba85e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Positive-QTOF	splash10-055r-1059200000-e2430a0be44f53b96677	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Positive-QTOF	splash10-0aou-9436000000-e89725576b476d216cf9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028821

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

25200700

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol (HMDB0012167)

MOL for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D MOL for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D SDF for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D-SDF for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

PDB for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D PDB for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

SMILES for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

INCHI for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

Structure for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D Structure for HMDB0012167 (4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra