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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:12:49 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062388

Secondary Accession Numbers

HMDB62388

Metabolite Identification

Common Name

4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol

Description

4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol, also known as 3beta-hydroxy-4-methyl-5alpha-cholest-8-ene-4alpha-carbaldehyde or 4a-hydroxyformyl-4b-methyl-5a-cholest-8-en-3b-ol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is considered to be a sterol lipid molecule. 4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303211707122D          

 36 39  0  0  1  0            999 V2000
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    0.3340   -4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
M  END

HMDB0062388
     RDKit          3D
4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652303211707122D          

 36 39  0  0  1  0            999 V2000
    1.0484   -4.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6592   -3.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062388

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[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/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
WWTBBRMTEFBUND-WKYRUEGDSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59476948400834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
6.845281229000001

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
130.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062388
     RDKit          3D
4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
    9.2338    0.2207   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -0.1414    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -1.6353    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    0.3591   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -0.0373    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    0.4376   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.1083    0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9850    0.7513    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.6755   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8313    0.0714   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -0.1175   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.6090   -1.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    0.0842   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.7298    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.7415    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.1716    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.3085    0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3441   -1.1551    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.4712    0.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6789   -0.3478    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.7764    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    1.3666    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    0.5120    0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5827   -0.1667    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -0.4729   -0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1070   -1.8891    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573   -0.4727   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7799   -1.4699   -2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -0.2228   -0.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6144   -1.4715   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.0348   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031    0.5480   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -0.6913   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464    1.0450    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.3547    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -2.0382   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.8071    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.1347    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937    1.4393   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -0.1620   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -1.1546    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    0.3162    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.5581   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.0346   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.9775    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.4378    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.8551    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    0.5935    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.7622   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.9264   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.7487   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.3935   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.1662   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    1.6949   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    2.0632    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.6511    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.5118    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    2.0124    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.3390    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.4168    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.7473   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.3661    2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.9635    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.9229    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    2.4197    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    2.2307   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    0.8681    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    2.2979    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262    1.2173   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4664   -0.1751    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900   -2.4655    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -2.4699   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -1.8503    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932    0.4948   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    0.4454   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.1850   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.9444    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -0.6155   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.8975   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  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
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 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                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0       1.957  -8.811   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       0.581  -6.432   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -3.623  -8.217   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0     -10.679  -8.354   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.698  -7.819   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.227  -6.494   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.586  -5.771   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -8.697  -6.569   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   36                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   10   14   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   33                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   33                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   29   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   16                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0062388
HETATM    1  C1  UNL     1       9.234   0.221  -0.434  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.983  -0.141   0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.826  -1.635   0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.739   0.359  -0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.508  -0.037   0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.284   0.438  -0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.985   0.108   0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.985   0.751   1.769  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.831   0.675  -0.389  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.831   0.071  -1.804  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.380  -0.117  -2.189  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.365   0.609  -1.140  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.723   0.084  -0.852  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.326   0.730   0.161  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.458   1.741   0.846  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.092   1.172   1.187  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.484   0.309   0.103  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.344  -1.155   0.425  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.725   0.471   0.571  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.679  -0.348   1.838  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.496   1.776   0.776  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.838   1.367   1.325  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.631   0.512   0.389  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.583  -0.167   1.154  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.862  -0.473  -0.402  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.107  -1.889   0.132  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.457  -0.473  -1.794  1.00  0.00           C  
HETATM   28  O2  UNL     1      -6.780  -1.470  -2.374  1.00  0.00           O  
HETATM   29  C27 UNL     1      -4.409  -0.223  -0.560  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.614  -1.472  -0.858  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.359  -1.035  -1.597  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.003   0.548  -1.471  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.897  -0.691  -0.431  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.746   1.045   0.099  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.996   0.355   1.342  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.205  -2.038  -0.328  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.236  -1.807   1.435  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.810  -2.135   0.550  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.794   1.439  -0.571  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.644  -0.162  -1.368  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.542  -1.155   0.466  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.659   0.316   1.442  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.310   1.558  -0.381  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.286  -0.035  -1.302  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.892  -0.977   0.565  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.085   0.438   2.367  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.895   1.855   1.654  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.915   0.594   2.345  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.905   1.762  -0.522  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.293  -0.926  -1.779  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.373   0.749  -2.479  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.246   0.394  -3.181  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.117  -1.166  -2.356  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.352   1.695  -1.337  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.904   2.063   1.821  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.300   2.651   0.247  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.275   0.512   2.075  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.521   2.012   1.503  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.690  -1.339   1.471  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.718  -1.417   0.399  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.993  -1.747  -0.226  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.554   0.366   2.682  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.754  -0.964   1.820  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.580  -0.923   2.037  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.014   2.420   1.521  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.654   2.231  -0.209  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.660   0.868   2.311  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.395   2.298   1.557  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.226   1.217  -0.262  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.466  -0.175   0.754  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.190  -2.466   0.244  1.00  0.00           H  
HETATM   72  H41 UNL     1      -6.790  -2.470  -0.509  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.599  -1.850   1.135  1.00  0.00           H  
HETATM   74  H43 UNL     1      -6.593   0.495  -2.280  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.266   0.445  -1.461  1.00  0.00           H  
HETATM   76  H45 UNL     1      -4.142  -2.185  -1.499  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.230  -1.944   0.094  1.00  0.00           H  
HETATM   78  H47 UNL     1      -2.633  -0.615  -2.604  1.00  0.00           H  
HETATM   79  H48 UNL     1      -1.673  -1.898  -1.750  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   17   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   17   54
CONECT   13   14   14   31
CONECT   14   15   19
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18
CONECT   18   59   60   61
CONECT   19   20   21   29
CONECT   20   62   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25   69
CONECT   24   70
CONECT   25   26   27   29
CONECT   26   71   72   73
CONECT   27   28   28   74
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   78   79
END

HMDB0062388
     RDKit          3D
4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol
 79 82  0  0  0  0  0  0  0  0999 V2000
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    2.9850    0.7513    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5827   -0.1667    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -0.4729   -0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1070   -1.8891    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573   -0.4727   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8100   -2.1347    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2859   -0.0346   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.9775    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8952    1.8551    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    0.5935    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.7622   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.9264   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.7487   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  9 10  1  0
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 17 18  1  1
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 29 30  1  0
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 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
  2 35  1  0
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  4 40  1  0
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  9 49  1  6
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 26 72  1  0
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 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-Hydroxy-4-methyl-5alpha-cholest-8-ene-4alpha-carbaldehyde	ChEBI
4alpha-Hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol	ChEBI
3b-Hydroxy-4-methyl-5a-cholest-8-ene-4a-carbaldehyde	Generator
3Β-hydroxy-4-methyl-5α-cholest-8-ene-4α-carbaldehyde	Generator
4a-Hydroxyformyl-4b-methyl-5a-cholest-8-en-3b-ol	Generator
4Α-hydroxyformyl-4β-methyl-5α-cholest-8-en-3β-ol	Generator
4a-Formyl-4b-methyl-5a-8-cholesten-3b-ol	Generator
4Α-formyl-4β-methyl-5α-8-cholesten-3β-ol	Generator

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.701

Monoisotopic Molecular Weight

428.365430786

IUPAC Name

(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde

Traditional Name

(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[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/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

InChI Key

WWTBBRMTEFBUND-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-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

aldehyde (CHEBI:87046 )
cholestanoid (CHEBI:87046 )
3beta-sterol (CHEBI:87046 )
Cholesterol and derivatives (LMST01010230 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0062388)

Source

Endogenous

Endogenous (HMDB: HMDB0062388)

Animal

Animal (HMDB: HMDB0062388)

Exogenous

Food

Food (HMDB: HMDB0062388)

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)

Exogenous (HMDB: HMDB0062388)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0062388)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0062388)

Lipid metabolism pathway (HMDB: HMDB0062388)

Cellular process

Cell signaling (HMDB: HMDB0062388)

Biochemical process

Lipid transport (HMDB: HMDB0062388)

Role

Biological role

Energy source (HMDB: HMDB0062388)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0062388)

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	0.00054 g/l	ALOGPS
LogP	6.44	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.44	ALOGPS
logP	6.85	ChemAxon
logS	-5.9	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	6	ChemAxon
Refractivity	130.01 m³·mol⁻¹	ChemAxon
Polarizability	54.59 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.039	31661259
DarkChem	[M-H]-	197.137	31661259
DeepCCS	[M-2H]-	237.45	30932474
DeepCCS	[M+Na]+	211.416	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	213.0	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. Predicted by Afia on May 17, 2022.	9.91 minutes	32390414
Predicted by Siyang on May 30, 2022	27.7264 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3685.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	832.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	331.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	325.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	703.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1242.7 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	1236.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2194.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	732.0 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	2359.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	843.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	396.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	772.8 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4??-formyl-4??-methyl-5??-cholesta-8-en-3??-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[C@]1([H])CC3	2738.3	Standard polar	33892256
4??-formyl-4??-methyl-5??-cholesta-8-en-3??-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[C@]1([H])CC3	3436.4	Standard non polar	33892256
4??-formyl-4??-methyl-5??-cholesta-8-en-3??-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[C@]1([H])CC3	3495.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4??-formyl-4??-methyl-5??-cholesta-8-en-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)(C=O)[C@@H]1CC3	3356.7	Semi standard non polar	33892256
4??-formyl-4??-methyl-5??-cholesta-8-en-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)(C=O)[C@@H]1CC3	3593.9	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-formyl-4β-methyl-5α-cholesta-8-en-3β-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2009400000-89039e9511b6d3a7dc65	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3002900000-38183aef23dc00c1e1f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-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-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 10V, Positive-QTOF	splash10-03fr-0002900000-d0724f8fcbdb51753986	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 20V, Positive-QTOF	splash10-08i9-7249800000-e5eaa216e135a4d8b3aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 40V, Positive-QTOF	splash10-0bti-5239100000-01ea1a951eb75080aafa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 10V, Negative-QTOF	splash10-004i-0001900000-732e1ae6358556060196	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 20V, Negative-QTOF	splash10-004i-0002900000-e3b1b515f6458430a361	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 40V, Negative-QTOF	splash10-01qa-2009200000-6b92dfdff4f01338b91c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 10V, Positive-QTOF	splash10-004i-0005900000-949aea1141179bbb1a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 20V, Positive-QTOF	splash10-0a59-2129800000-eb292e2b455cbbdab3aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 40V, Positive-QTOF	splash10-0ap4-9337000000-02c40a60a0c467c1e6dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 20V, Negative-QTOF	splash10-004i-0003900000-9531151bea81fdc990e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 40V, Negative-QTOF	splash10-004i-0006900000-a02dd909bc5257934099	2021-09-23	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-8612

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263319

PDB ID

Not Available

ChEBI ID

87046

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-formyl-4β-methyl-5α-cholesta-8-en-3β-ol (HMDB0062388)

MOL for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

3D MOL for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

3D SDF for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

3D-SDF for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

PDB for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

3D PDB for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

SMILES for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

INCHI for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

Structure for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

3D Structure for HMDB0062388 (4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra