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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:10:41 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062380

Secondary Accession Numbers

HMDB62380

Metabolite Identification

Common Name

4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol

Description

4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol is also known as 32-Hydroxy-24,25-dihydrolanosterol or Lanost-8-en-3beta,30-diol. 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol is considered to be practically insoluble (in water) and basic. 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol is a sterol lipid molecule

Structure

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

15698821
  Mrv1652301231918202D          

 32 35  0  0  1  0            999 V2000
    7.2558   -2.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5127    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
 21  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
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 17 24  1  0  0  0  0
 17 27  1  6  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0062380
     RDKit          3D
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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 32 84  1  0
M  END

15698821
  Mrv1652301231918202D          

 32 35  0  0  1  0            999 V2000
    7.2558   -2.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  6  0  0  0
  5 12  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  6  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062380

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
SJPDNXKPBQHPMZ-PUXRVUTHSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65169967429214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.8314808456666665

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.553786825956404

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.425120146711265

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5331720632031843

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.46939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062380
     RDKit          3D
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
   -8.0169    0.5029    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -0.1510    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -1.4998    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.7576    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    1.2997   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.4021   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.3873   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1753   -1.2518   -2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    0.5113   -0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1725    1.4734    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.4544    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.9346   -0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4919    2.0096   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.6858   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.2719    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.4827   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.9401   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -0.6838   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.1672   -0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8402   -1.2844    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.8794   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2645   -2.1510    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.1109   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0359   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    0.0911   -0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9253   -1.0874   -0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1433    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -0.9936    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    1.4335    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.2593    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2982    0.4939    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.4501    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884    0.6952   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298    1.4024    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440   -0.2376    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487   -0.3540    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -1.7247    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943   -1.5745   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -2.3181    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.6551    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.2802    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    1.6954   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    2.2907    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    1.0541   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.2674   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.0651   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -1.3741   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -2.2623   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7085   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.0258   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2059    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.4858   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.4809    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.7588    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.7813   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.6961   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9212   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.0450   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.4445   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.0283   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.6574   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.2621   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.0442    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -1.4782    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.9514    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.7846    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -2.7470    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.9928   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -1.3606   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.9827   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.2406   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.9218   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645   -1.3767   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.6818    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.4258    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -1.8520    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.3916    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    1.4701    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.3050    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.1792   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.1900    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    1.5184    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.4241    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3124    2.4692 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  6
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 23-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15698821                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-19         0                                  
HETATM    1  O   UNK     0      13.544  -4.117   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.905  -4.968   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.211  -0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.211  -1.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.668   0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.142  -2.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.877  -2.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.543  -1.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.129  -4.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.668  -2.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.877   0.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.567  -1.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.543  -0.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.689  -5.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.902  -4.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.519  -4.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.146   1.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.211  -3.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.714  -1.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.211   1.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.242  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.254  -2.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.154  -1.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.653   1.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.924  -6.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.464  -6.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.118   2.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.132   3.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.639   3.765   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.117   5.229   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.624   5.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.088   6.375   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   21                                                            
CONECT    3    4    5   11   20                                             
CONECT    4    3    7   10   18                                             
CONECT    5    3   12   17                                                  
CONECT    6    8    9   19   23                                             
CONECT    7    4    8   15                                                  
CONECT    8    6    7   13                                                  
CONECT    9    6   14   16                                                  
CONECT   10    4   12                                                       
CONECT   11    3   13                                                       
CONECT   12    5   10                                                       
CONECT   13    8   11                                                       
CONECT   14    9   21   25   26                                             
CONECT   15    7   16                                                       
CONECT   16    9   15                                                       
CONECT   17    5   24   27                                                  
CONECT   18    1    4                                                       
CONECT   19    6   22                                                       
CONECT   20    3                                                            
CONECT   21    2   14   22                                                  
CONECT   22   19   21                                                       
CONECT   23    6                                                            
CONECT   24   17   28                                                       
CONECT   25   14                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0062380
HETATM    1  C1  UNL     1      -8.017   0.503   0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.798  -0.151   1.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.589  -1.500   0.460  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.626   0.758   1.127  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.108   1.300  -0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.544   0.402  -1.152  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.304  -0.387  -0.928  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.175  -1.252  -2.218  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.092   0.511  -0.875  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.172   1.473   0.255  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.794   1.454   0.946  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.078   0.935  -0.135  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.492   2.010  -1.063  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.487   2.686  -1.727  1.00  0.00           O  
HETATM   15  C14 UNL     1       1.322   0.272   0.375  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.950  -0.483  -0.533  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.352  -0.940  -1.789  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.114  -0.684  -1.937  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.778  -0.167  -0.710  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.840  -1.284   0.309  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.361  -0.879  -0.229  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.264  -2.151   0.607  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.197  -1.111  -1.440  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.138   0.036  -1.738  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.151   0.091  -0.627  1.00  0.00           C  
HETATM   26  O2  UNL     1       6.925  -1.087  -0.739  1.00  0.00           O  
HETATM   27  C25 UNL     1       5.451   0.143   0.710  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.926  -0.994   1.537  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.928   1.433   1.393  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.979   0.259   0.553  1.00  0.00           C  
HETATM   31  C29 UNL     1       3.298   0.494   1.872  1.00  0.00           C  
HETATM   32  C30 UNL     1       1.796   0.450   1.763  1.00  0.00           C  
HETATM   33  H1  UNL     1      -7.888   0.695  -0.646  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.330   1.402   0.977  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.844  -0.238   0.529  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.149  -0.354   2.132  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.530  -1.725   0.387  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.094  -1.575  -0.530  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.063  -2.318   1.077  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.962   1.655   1.734  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.867   0.280   1.787  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.085   1.695  -0.674  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.600   2.291   0.002  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.413   1.054  -2.106  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.393  -0.267  -1.512  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.386  -1.065  -0.099  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.215  -1.374  -2.581  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.835  -2.262  -1.975  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.618  -0.708  -2.986  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.100   1.026  -1.876  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.857   1.206   1.073  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.323   2.486  -0.179  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.491   2.481   1.204  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.775   0.759   1.790  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.036   2.781  -0.439  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.254   1.696  -1.806  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.224   2.921  -2.650  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.590  -2.045  -1.860  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.873  -0.444  -2.650  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.329  -0.028  -2.832  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.582  -1.657  -2.191  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.118  -2.262  -0.176  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.553  -1.044   1.137  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.135  -1.478   0.801  1.00  0.00           H  
HETATM   65  H33 UNL     1       2.943  -1.951   1.628  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.161  -2.785   0.512  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.432  -2.747   0.130  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.865  -1.993  -1.213  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.668  -1.361  -2.354  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.629   0.983  -1.923  1.00  0.00           H  
HETATM   71  H39 UNL     1       5.687  -0.241  -2.671  1.00  0.00           H  
HETATM   72  H40 UNL     1       6.869   0.922  -0.776  1.00  0.00           H  
HETATM   73  H41 UNL     1       6.965  -1.377  -1.688  1.00  0.00           H  
HETATM   74  H42 UNL     1       6.813  -0.682   2.165  1.00  0.00           H  
HETATM   75  H43 UNL     1       5.206  -1.426   2.227  1.00  0.00           H  
HETATM   76  H44 UNL     1       6.333  -1.852   0.925  1.00  0.00           H  
HETATM   77  H45 UNL     1       5.718   1.392   2.461  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.025   1.470   1.244  1.00  0.00           H  
HETATM   79  H47 UNL     1       5.467   2.305   0.880  1.00  0.00           H  
HETATM   80  H48 UNL     1       3.784   1.179  -0.061  1.00  0.00           H  
HETATM   81  H49 UNL     1       3.647  -0.190   2.676  1.00  0.00           H  
HETATM   82  H50 UNL     1       3.599   1.518   2.209  1.00  0.00           H  
HETATM   83  H51 UNL     1       1.349   1.424   2.122  1.00  0.00           H  
HETATM   84  H52 UNL     1       1.406  -0.312   2.469  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   19   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   15   19
CONECT   13   14   55   56
CONECT   14   57
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20
CONECT   20   62   63   64
CONECT   21   22   23   30
CONECT   22   65   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   27   72
CONECT   26   73
CONECT   27   28   29   30
CONECT   28   74   75   76
CONECT   29   77   78   79
CONECT   30   31   80
CONECT   31   32   81   82
CONECT   32   83   84
END

HMDB0062380
     RDKit          3D
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
   -8.0169    0.5029    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -0.1510    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -1.4998    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.7576    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    1.2997   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.4021   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.3873   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1753   -1.2518   -2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    0.5113   -0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1725    1.4734    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.4544    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.9346   -0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4919    2.0096   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.6858   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.2719    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.4827   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.9401   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -0.6838   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.1672   -0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8402   -1.2844    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.8794   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2645   -2.1510    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.1109   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0359   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    0.0911   -0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9253   -1.0874   -0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1433    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -0.9936    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    1.4335    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.2593    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2982    0.4939    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.4501    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884    0.6952   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298    1.4024    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440   -0.2376    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487   -0.3540    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -1.7247    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943   -1.5745   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -2.3181    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.6551    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.2802    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    1.6954   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    2.2907    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    1.0541   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.2674   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.0651   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -1.3741   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -2.2623   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7085   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.0258   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2059    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.4858   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.4809    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.7588    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.7813   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.6961   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9212   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.0450   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.4445   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.0283   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.6574   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.2621   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.0442    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -1.4782    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.9514    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.7846    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -2.7470    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.9928   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -1.3606   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.9827   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.2406   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.9218   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645   -1.3767   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.6818    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.4258    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -1.8520    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.3916    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    1.4701    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.3050    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.1792   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.1900    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    1.5184    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.4241    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3124    2.4692 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  6
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
32-Hydroxy-24,25-dihydrolanosterol	ChEBI
4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	ChEBI
4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol	ChEBI
Lanost-8-en-3beta,30-diol	ChEBI
4,4-Dimethyl-14a-hydroxymethyl-5a-cholest-8-en-3b-ol	Generator
4,4-Dimethyl-14α-hydroxymethyl-5α-cholest-8-en-3β-ol	Generator
4,4-Dimethyl-14a-hydroxymethyl-5a-cholesta-8-en-3b-ol	Generator
4,4-Dimethyl-14α-hydroxymethyl-5α-cholesta-8-en-3β-ol	Generator
Lanost-8-en-3b,30-diol	Generator
Lanost-8-en-3β,30-diol	Generator
Lanost-8-ene-3b,30-diol	Generator
Lanost-8-ene-3β,30-diol	Generator
32-OH-24,25-Dihydrolanosterol	HMDB
Lanost-8-en-3beta,32-diol	HMDB

Chemical Formula

C₃₀H₅₂O₂

Average Molecular Weight

444.744

Monoisotopic Molecular Weight

444.396730914

IUPAC Name

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

Traditional Name

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

CAS Registry Number

59200-39-4

SMILES

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

InChI Identifier

InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

InChI Key

SJPDNXKPBQHPMZ-PUXRVUTHSA-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
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:87057 )
tetracyclic triterpenoid (CHEBI:87057 )
Cholesterol and derivatives (LMST01010224 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062380)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00082 g/l	ALOGPS
LogP	6.77	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.77	ALOGPS
logP	6.83	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.47 m³·mol⁻¹	ChemAxon
Polarizability	56.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.182	31661259
DarkChem	[M-H]-	199.355	31661259
DeepCCS	[M-2H]-	241.052	30932474
DeepCCS	[M+Na]+	215.241	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	212.0	32859911
AllCCS	[M+HCOO]-	215.0	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	9.63 minutes	32390414
Predicted by Siyang on May 30, 2022	25.9765 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3419.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	693.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	301.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	251.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	682.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1166.0 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	1109.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2072.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	706.5 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	2204.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	828.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	663.5 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	2726.8	Standard polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3502.4	Standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3607.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO[Si](C)(C)C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	3449.3	Semi standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3470.0	Semi standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,2TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO[Si](C)(C)C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3384.0	Semi standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	3693.8	Semi standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3702.1	Semi standard non polar	33892256
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol,2TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3876.6	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 - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vl-1013900000-20c01fb8a393d5d8f2aa	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3000390000-1b5184d16eaa9b3ac1ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-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 - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 10V, Positive-QTOF	splash10-004j-0001900000-2219fb0cdb1ce19f38cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 20V, Positive-QTOF	splash10-0a6r-4206900000-27b449767801b30b5289	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 40V, Positive-QTOF	splash10-0a4i-5309200000-0f4364e45c494a04468c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 10V, Negative-QTOF	splash10-0006-0000900000-6f4268d6be73c2849496	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 20V, Negative-QTOF	splash10-01r7-0002900000-5cd7bbd56e403b07362d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 40V, Negative-QTOF	splash10-0002-1009400000-74bd567be84b2e7b345a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 10V, Positive-QTOF	splash10-0002-1002900000-b59cc3969285373cddfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 20V, Positive-QTOF	splash10-052f-9103500000-ee1f928bb01d1c91624e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 40V, Positive-QTOF	splash10-05nf-9526000000-aae5e39b69cc79770422	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 10V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 20V, Negative-QTOF	splash10-0006-0000900000-9ee17dd2aa27c49000fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol 40V, Negative-QTOF	splash10-01ox-0002900000-6d98d918a3416f348b69	2021-09-22	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-8607

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15698821

PDB ID

Not Available

ChEBI ID

87057

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 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol (HMDB0062380)

MOL for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

3D MOL for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

3D SDF for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

3D-SDF for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

PDB for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

3D PDB for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

SMILES for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

INCHI for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

Structure for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

3D Structure for HMDB0062380 (4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra