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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-08-13 11:06:51 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006840

Secondary Accession Numbers

HMDB06840

Metabolite Identification

Common Name

4,4-Dimethyl-5a-cholesta-8-en-3b-ol

Description

4,4-Dimethyl-5a-cholesta-8-en-3b-ol, also known as 3b-hydroxy-4,4-dimethyl-8(9)-cholestene or 4,4-dimethyl-3b-hydroxy-8(9)-cholestene, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4,4-dimethyl-5a-cholesta-8-en-3b-ol is considered to be a sterol. Based on a literature review very few articles have been published on 4,4-Dimethyl-5a-cholesta-8-en-3b-ol.

Structure

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

 
  Mrv1652309042000332D          
 
 33 36  0  0  1  0            999 V2000
   12.1684  -10.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689  -10.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1605   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675  -10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533  -11.4715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7538  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064   -9.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8758   -9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -9.4551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9938  -10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1762  -11.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7615  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464  -10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -9.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5245   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0017   -9.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1481  -12.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273  -12.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865   -8.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3157  -11.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -7.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480   -7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4906   -7.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2291   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9639   -7.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2332   -9.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040  -12.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1346   -9.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787   -7.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
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 22 25  1  6  0  0  0
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  7 13  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  7 31  1  6  0  0  0
 16 32  1  6  0  0  0
 22 33  1  1  0  0  0
M  END

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.4230    0.4468   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

 
  Mrv1652309042000332D          
 
 33 36  0  0  1  0            999 V2000
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   12.8836  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  7 31  1  6  0  0  0
 16 32  1  6  0  0  0
 22 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006840

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
FYHRVINOXYETMN-HFPXORMNSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67434788272423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,14R,15R)-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>
7.16

> <JCHEM_LOGP>
7.812204882333332

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682644714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736421120196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.21959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,14R,15R)-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>
1

$$$$

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.4230    0.4468   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.1528   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.4023   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -0.7670   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.1259    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.1059    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.6254    1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3545    0.6398    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.5541    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0399   -1.9686   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.2815   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.9355   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.7966    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.4494    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5558    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.3000    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.1221    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.3648    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.8198   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8856    1.4527    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.7269   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    2.0133   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    0.8841   -1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0306    1.3757   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.2837   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.2957    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -1.5605   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4594   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7250   -1.5287    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.9998    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.1039   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.5239   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    0.9612   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.3999   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    1.4207    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    1.5593   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.2841   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -1.7353   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.8527    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.8582    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.0393   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.0972    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.1891    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.4393    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5602    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.6736    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.5987    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.1288   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -2.0044   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -2.7218    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.8131    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.8765   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.5158   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.7017    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.5192    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.0562    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.4626   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.5975    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.1706    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.6148    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    2.1834    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.7798    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0942    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1729   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.6815   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.8313   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    2.5167   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.5537   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    2.2463   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.8985    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.8554    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.7022    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -2.4002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.8735   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.3922   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.7669   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.3814    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.1728    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.5660   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.6347    1.1395 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  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      22.714 -19.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.049 -19.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.409 -19.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.700 -17.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.326 -19.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.049 -21.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.379 -21.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.074 -19.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.292 -17.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.035 -16.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.348 -17.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.988 -19.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.729 -22.238   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.088 -22.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.753 -19.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.675 -16.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.246 -16.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.003 -17.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.761 -21.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.943 -23.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.958 -23.968   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.668 -15.278   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.389 -22.296   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.032 -14.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.290 -14.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.411 -15.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.782 -14.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.161 -15.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.533 -14.454   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.169 -16.840   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      21.474 -22.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      28.251 -16.869   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      26.654 -13.287   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   13   31                                             
CONECT    8    3   15                                                       
CONECT    9    3                                                            
CONECT   10    4   11                                                       
CONECT   11    5   16   17   10                                             
CONECT   12    5   18                                                       
CONECT   13    6    7                                                       
CONECT   14    7   19   20   21                                             
CONECT   15    8   19                                                       
CONECT   16   11   22   18   32                                             
CONECT   17   11                                                            
CONECT   18   12   16                                                       
CONECT   19   14   23   15                                                  
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   16   24   25   33                                             
CONECT   23   19                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    7                                                            
CONECT   32   16                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0006840
HETATM    1  C1  UNL     1       6.423   0.447  -2.489  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.223   0.153  -1.234  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.685   1.402  -0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.463  -0.767  -0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.137  -0.126   0.122  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.465  -1.106   1.036  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.129  -0.625   1.551  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.354   0.640   2.305  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.163  -0.554   0.433  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.040  -1.969  -0.148  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.553  -2.281  -0.154  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.028  -0.935  -0.281  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.438  -0.797   0.103  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.885   0.449   0.243  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.991   1.556   0.683  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.461   1.300   0.355  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.787  -0.122   0.742  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.311  -0.365   2.133  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.323   0.820  -0.034  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.886   1.453   1.185  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.410   1.727  -1.233  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.816   2.013  -1.585  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.758   0.884  -1.608  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.031   1.376  -1.223  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.465  -0.284  -0.756  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.309  -0.296   0.520  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.887  -1.560  -1.504  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.005  -0.459  -0.445  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.725  -1.529   0.544  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.292  -2.000   0.318  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.583   1.104  -2.200  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.095  -0.524  -2.903  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.135   0.961  -3.188  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.124  -0.400  -1.560  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.415   1.421   0.542  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.790   1.559  -0.649  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.220   2.284  -1.066  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.305  -1.735  -0.772  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.067  -0.853   0.623  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.298   0.858   0.556  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.551  -0.039  -0.821  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.446  -2.097   0.590  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.127  -1.189   1.948  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.778  -1.439   2.253  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.225   1.560   1.741  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.412   0.674   2.708  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.727   0.599   3.244  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.574   0.129  -0.364  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.447  -2.004  -1.177  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.507  -2.722   0.516  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.248  -2.813   0.769  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.317  -2.877  -1.072  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.183  -0.516  -1.270  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.076   1.702   1.785  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.286   2.519   0.219  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.056   2.056   0.849  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.567   1.463  -0.754  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.793  -0.597   2.185  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.805  -1.171   2.674  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.394   0.615   2.690  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.713   2.183   0.980  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.207   0.780   1.975  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.071   2.094   1.634  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.907   1.173  -2.079  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.886   2.682  -1.035  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.182   2.831  -0.896  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.811   2.517  -2.598  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.915   0.554  -2.678  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.957   2.246  -0.776  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.787  -0.899   1.309  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.275  -0.855   0.348  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.596   0.702   0.846  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.045  -2.400  -0.800  1.00  0.00           H  
HETATM   74  H44 UNL     1      -5.073  -1.874  -2.207  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.835  -1.392  -2.053  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.516  -0.767  -1.417  1.00  0.00           H  
HETATM   77  H47 UNL     1      -4.433  -2.381   0.503  1.00  0.00           H  
HETATM   78  H48 UNL     1      -3.752  -1.173   1.605  1.00  0.00           H  
HETATM   79  H49 UNL     1      -2.293  -2.566  -0.638  1.00  0.00           H  
HETATM   80  H50 UNL     1      -1.932  -2.635   1.139  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   17   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   17   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   28
CONECT   26   70   71   72
CONECT   27   73   74   75
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   79   80
END

HMDB0006840
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8-en-3b-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.4230    0.4468   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.1528   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.4023   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -0.7670   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.1259    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.1059    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.6254    1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3545    0.6398    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.5541    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0399   -1.9686   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.2815   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.9355   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.7966    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.4494    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5558    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.3000    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.1221    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.3648    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.8198   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8856    1.4527    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.7269   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    2.0133   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    0.8841   -1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0306    1.3757   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.2837   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.2957    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -1.5605   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4594   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7250   -1.5287    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.9998    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.1039   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.5239   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    0.9612   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.3999   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    1.4207    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    1.5593   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.2841   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -1.7353   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.8527    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.8582    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.0393   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.0972    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.1891    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.4393    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5602    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.6736    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.5987    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.1288   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -2.0044   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -2.7218    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.8131    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.8765   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.5158   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.7017    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.5192    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.0562    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.4626   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.5975    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.1706    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.6148    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    2.1834    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.7798    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0942    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1729   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.6815   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.8313   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    2.5167   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.5537   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    2.2463   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.8985    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.8554    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.7022    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -2.4002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.8735   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.3922   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.7669   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.3814    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.1728    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.5660   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.6347    1.1395 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  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-4,4-Dimethylcholest-8-en-3-ol	ChEBI
3beta-Hydroxy-4,4-dimethyl-8(9)-cholestene	ChEBI
3beta-Hydroxy-4,4-dimethylcholest-8(9)-ene	ChEBI
4,4-Dimethyl-3beta-hydroxy-8(9)-cholestene	ChEBI
4,4-Dimethyl-3beta-hydroxycholest-8(9)-ene	ChEBI
4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol	ChEBI
4,4-Dimethyl-8-cholesten-3beta-ol	ChEBI
4,4-Dimethylcholest-8(9)-en-3beta-ol	ChEBI
4,4-Dimethylcholesta-8(9)-en-3beta-ol	ChEBI
(3b,5a)-4,4-Dimethylcholest-8-en-3-ol	Generator
(3Β,5α)-4,4-dimethylcholest-8-en-3-ol	Generator
3b-Hydroxy-4,4-dimethyl-8(9)-cholestene	Generator
3Β-hydroxy-4,4-dimethyl-8(9)-cholestene	Generator
3b-Hydroxy-4,4-dimethylcholest-8(9)-ene	Generator
3Β-hydroxy-4,4-dimethylcholest-8(9)-ene	Generator
4,4-Dimethyl-3b-hydroxy-8(9)-cholestene	Generator
4,4-Dimethyl-3β-hydroxy-8(9)-cholestene	Generator
4,4-Dimethyl-3b-hydroxycholest-8(9)-ene	Generator
4,4-Dimethyl-3β-hydroxycholest-8(9)-ene	Generator
4,4-Dimethyl-5α-cholesta-8-en-3β-ol	Generator
4,4-Dimethyl-8-cholesten-3b-ol	Generator
4,4-Dimethyl-8-cholesten-3β-ol	Generator
4,4-Dimethylcholest-8(9)-en-3b-ol	Generator
4,4-Dimethylcholest-8(9)-en-3β-ol	Generator
4,4-Dimethylcholesta-8(9)-en-3b-ol	Generator
4,4-Dimethylcholesta-8(9)-en-3β-ol	Generator

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(2S,5S,7R,14R,15R)-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,14R,15R)-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

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

InChI Key

FYHRVINOXYETMN-HFPXORMNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:87044 )
3beta-sterol (CHEBI:87044 )
tetracyclic triterpenoid (CHEBI:87044 )
Cholesterol and derivatives (LMST01010225 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12189593)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006840)

Source

Endogenous

Endogenous (HMDB: HMDB0006840)

Animal

Animal (HMDB: HMDB0006840)

Exogenous

Food

Food (HMDB: HMDB0006840)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
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)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Exogenous (HMDB: HMDB0006840)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006840)

Biochemical pathway

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0006840)
Ibandronate Action Pathway (PathBank: SMP0000079)
Simvastatin Action Pathway (PathBank: SMP0000082)
Pravastatin Action Pathway (PathBank: SMP0000089)
Rosuvastatin Action Pathway (PathBank: SMP0000092)
Alendronate Action Pathway (PathBank: SMP0000095)
Lovastatin Action Pathway (PathBank: SMP0000099)
Zoledronate Action Pathway (PathBank: SMP0000107)
Cerivastatin Action Pathway (PathBank: SMP0000111)
Risedronate Action Pathway (PathBank: SMP0000112)
Pamidronate Action Pathway (PathBank: SMP0000117)
Fluvastatin Action Pathway (PathBank: SMP0000119)
Atorvastatin Action Pathway (PathBank: SMP0000131)

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006840)
Steroid Biosynthesis (PathBank: SMP0087326)
Kandutsch-Russell Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121060)

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (PathBank: SMP0120515)
Desmosterolosis (PathBank: SMP0120692)
Mevalonic Aciduria (PathBank: SMP0120794)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (HMDB: HMDB0006840)
Lysosomal Acid Lipase Deficiency (Wolman Disease) (PathBank: SMP0120512)
Cholesteryl Ester Storage Disease (PathBank: SMP0120573)
CHILD Syndrome (PathBank: SMP0120464)
Wolman Disease (PathBank: SMP0120576)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (PathBank: SMP0120685)
Hypercholesterolemia (PathBank: SMP0120769)
Hyper-IgD Syndrome (PathBank: SMP0120574)

Lipid metabolism pathway (HMDB: HMDB0006840)

Cellular process

Cell signaling (HMDB: HMDB0006840)

Biochemical process

Lipid transport (HMDB: HMDB0006840)

Role

Biological role

Energy source (HMDB: HMDB0006840)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006840)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.16	ALOGPS
logP	7.81	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.22 m³·mol⁻¹	ChemAxon
Polarizability	53.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.067	31661259
DarkChem	[M-H]-	202.855	31661259
DeepCCS	[M-2H]-	242.755	30932474
DeepCCS	[M+Na]+	217.412	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.78 minutes	32390414
Predicted by Siyang on May 30, 2022	29.4927 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3722.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	937.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	351.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	380.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	724.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1335.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1272.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2320.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	761.3 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	2456.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	899.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	647.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	430.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	855.5 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-5a-cholesta-8-en-3b-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3047.5	Standard polar	33892256
4,4-Dimethyl-5a-cholesta-8-en-3b-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3293.9	Standard non polar	33892256
4,4-Dimethyl-5a-cholesta-8-en-3b-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3268.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-5a-cholesta-8-en-3b-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3255.7	Semi standard non polar	33892256
4,4-Dimethyl-5a-cholesta-8-en-3b-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3473.8	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-5a-cholesta-8-en-3b-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pa-1009000000-a33746936424d40177c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3003900000-9e0d5f3612356977101c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-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-5a-cholesta-8-en-3b-ol 10V, Positive-QTOF	splash10-00kb-0009500000-485fd160c5195d04d4d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 20V, Positive-QTOF	splash10-05mt-4029100000-580315d3fda0dfb48c7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 40V, Positive-QTOF	splash10-0a70-4229000000-7d9d791bb7b2786a3c80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 10V, Negative-QTOF	splash10-03di-0001900000-158617c2e43f1a46b58a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 20V, Negative-QTOF	splash10-03di-0004900000-fdb687d0f9f704a35555	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 40V, Negative-QTOF	splash10-000t-1009000000-fd10933f1f8d4206aeb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 10V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 20V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 40V, Negative-QTOF	splash10-03di-0002900000-130c5bdcc045fd1f8eb1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 10V, Positive-QTOF	splash10-014i-0004900000-8371c34318fbf5235346	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 20V, Positive-QTOF	splash10-090r-9816700000-5ecb58e5630ff095cd7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-5a-cholesta-8-en-3b-ol 40V, Positive-QTOF	splash10-0pwa-9532000000-f0377ea6ebbd48ef5762	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	<0.000121 uM	Newborn (0-30 days old)	Not Specified	Normal	12189593	details

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

19990055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12070223

PDB ID

Not Available

ChEBI ID

87044

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion → 4,4-Dimethyl-5a-cholesta-8-en-3b-ol + NADP	details

Showing metabocard for 4,4-Dimethyl-5a-cholesta-8-en-3b-ol (HMDB0006840)

MOL for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

3D MOL for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

3D SDF for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

3D-SDF for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

PDB for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

3D PDB for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

SMILES for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

INCHI for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

Structure for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

3D Structure for HMDB0006840 (4,4-Dimethyl-5a-cholesta-8-en-3b-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions