MiMeDB: Showing metabocard for 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol (MMDBc0057082)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-26 19:02:30 UTC

Update Date

2022-08-27 01:44:58 UTC

Metabolite ID

MMDBc0057082

Metabolite Identification

Common Name

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol

Description

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol, also known as 14-demethyllanosterol or 4,4-dimethyl-8,24-cholestadienol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652309042000212D          

 32 35  0  0  1  0            999 V2000
   10.1555   -5.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3039   -4.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8688   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -5.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5820   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -3.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4422   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -6.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8193   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -7.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4168   -7.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7840   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506   -3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
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  1 22  1  1  0  0  0
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  9  8  1  0  0  0  0
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 12 26  1  6  0  0  0
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  4 27  1  6  0  0  0
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 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042000212D          

 32 35  0  0  1  0            999 V2000
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   12.3039   -4.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057082

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/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/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22?,23+,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
CHGIKSSZNBCNDW-GKBRUXRCSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05100510318681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
7.406625401

> <ALOGPS_LOGS>
-5.88

> <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>
130.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5562    1.0572   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9541    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.0174    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.8032    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    0.7307    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.5889    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0536    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1518   -2.4684    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.2082    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.2098    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.5891   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.6576    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3297    0.6131   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5618    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.8286    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.6960    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.6367   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395   -0.9378   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.5886   -0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4918   -0.5982   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.8181    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.8082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4630   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4277    0.0055   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.5613    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.1260    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.8799    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.6170    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    1.8583   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.8535   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.9604   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.1857   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.1322   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.2373    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    2.0377    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.9218    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    0.7272    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.9245   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6176    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6412    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3350    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.8805    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.1827   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -2.4174    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.1848    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3657   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.9121    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.2719   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.6493   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9106    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.2949    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.5495   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.4316    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.7387    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.6261   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5194   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.0558   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8620   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4148   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.3155   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6957   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.9577    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -2.4926    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -2.3027   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -0.5675    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.9595   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.9123    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.2086    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    0.7599    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    2.4494    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    2.4952   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.6521    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.6716    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.0673   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.7144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.7261    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.0878   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  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
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      18.957 -10.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.967  -8.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.288 -10.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.967 -10.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.957 -12.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.620 -10.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.299  -7.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.630  -5.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.962  -6.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.620  -7.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.625 -13.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.299  -6.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.625 -10.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.288  -8.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.630 -10.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.288 -13.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.620 -12.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.630  -8.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.293  -5.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.278 -12.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.278 -10.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.957  -9.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.967  -7.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.529  -6.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.931 -13.299   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.967  -5.551   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      23.007 -11.819   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.445 -13.934   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      18.520 -14.731   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.991 -14.805   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.463  -7.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.894  -5.625   0.000  0.00  0.00           C+0
CONECT    1    3    5   13   22                                             
CONECT    2   10    7   23    4                                             
CONECT    3    1    6   14                                                  
CONECT    4    2    6   15   27                                             
CONECT    5    1   11   16   28                                             
CONECT    6    3    4   17                                                  
CONECT    7    2   12   18                                                  
CONECT    8   12    9                                                       
CONECT    9    8   19                                                       
CONECT   10    2   14                                                       
CONECT   11    5   20   29   30                                             
CONECT   12    7    8   26                                                  
CONECT   13    1   21                                                       
CONECT   14    3   10                                                       
CONECT   15    4   18                                                       
CONECT   16    5   17                                                       
CONECT   17    6   16                                                       
CONECT   18    7   15                                                       
CONECT   19    9   24                                                       
CONECT   20   11   21   25                                                  
CONECT   21   13   20                                                       
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24   19   31   32                                                  
CONECT   25   20                                                            
CONECT   26   12                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
CONECT   31   24                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0001286
HETATM    1  C1  UNL     1       7.556   1.057  -1.319  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.658   0.954   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.966   1.017   0.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.562   0.803   0.865  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.180   0.731   0.205  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.647  -0.589   0.587  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.330  -1.054   0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.152  -2.468   0.686  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.204  -0.208   0.493  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.314   1.210   0.002  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.915   1.589  -0.558  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.095   0.658   0.294  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.330   0.613  -0.066  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.923  -0.562   0.028  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.290  -1.829   0.415  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.169  -1.696   0.787  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.847  -0.637  -0.000  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.840  -0.938  -1.486  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.370  -0.589  -0.291  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.492  -0.598  -1.777  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.054  -1.818   0.245  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.490  -1.808  -0.138  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.139  -0.463  -0.173  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.428   0.006  -1.444  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.401   0.561   0.676  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.668   0.126   2.126  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.116   1.880   0.505  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.946   0.617   0.406  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.480   1.858  -0.299  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.000   1.853  -0.501  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.947   1.960  -1.533  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.012   0.186  -1.729  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.562   1.132  -1.798  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.019   0.237   1.624  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.043   2.038   1.304  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.825   0.922   0.165  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.621   0.727   1.936  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.331   0.924  -0.855  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.684   1.618   0.704  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.688  -0.641   1.720  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.477  -1.335   0.316  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.324  -1.176  -1.035  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.180  -2.880   0.945  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.764  -3.183  -0.037  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.648  -2.417   1.665  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.112  -0.185   1.612  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.983   1.366  -0.845  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.470   1.912   0.869  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.811   1.272  -1.612  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.702   2.649  -0.431  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.271   0.911   1.351  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.799  -2.295   1.309  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.407  -2.550  -0.441  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.239  -1.432   1.863  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.570  -2.739   0.617  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.094  -0.626  -1.978  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.681  -0.519  -2.036  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.900  -2.056  -1.609  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.513  -0.862  -2.282  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.180  -1.415  -2.137  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.825   0.316  -2.256  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.574  -2.696  -0.279  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.952  -1.958   1.325  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.016  -2.493   0.596  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.704  -2.303  -1.129  1.00  0.00           H  
HETATM   66  H36 UNL     1      -7.146  -0.567   0.334  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.264   0.959  -1.547  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.991  -0.912   2.197  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.707   0.209   2.715  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.396   0.760   2.629  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.050   2.449   1.478  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.749   2.495  -0.308  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.204   1.652   0.397  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.440   0.672   1.421  1.00  0.00           H  
HETATM   75  H45 UNL     1      -3.993   2.067  -1.253  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.809   2.714   0.368  1.00  0.00           H  
HETATM   77  H47 UNL     1      -1.588   2.726   0.056  1.00  0.00           H  
HETATM   78  H48 UNL     1      -1.767   2.088  -1.583  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   17   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   17   51
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   28
CONECT   26   68   69   70
CONECT   27   71   72   73
CONECT   28   29   74
CONECT   29   30   75   76
CONECT   30   77   78
END

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5562    1.0572   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9541    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.0174    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.8032    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    0.7307    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.5889    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0536    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1518   -2.4684    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.2082    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.2098    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.5891   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.6576    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3297    0.6131   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5618    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.8286    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.6960    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.6367   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395   -0.9378   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.5886   -0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4918   -0.5982   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.8181    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.8082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4630   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4277    0.0055   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.5613    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.1260    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.8799    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.6170    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    1.8583   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.8535   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.9604   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.1857   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.1322   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.2373    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    2.0377    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.9218    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    0.7272    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.9245   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6176    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6412    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3350    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.8805    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.1827   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -2.4174    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.1848    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3657   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.9121    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.2719   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.6493   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9106    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.2949    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.5495   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.4316    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.7387    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.6261   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5194   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.0558   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8620   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4148   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.3155   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6957   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.9577    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -2.4926    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -2.3027   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -0.5675    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.9595   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.9123    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.2086    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    0.7599    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    2.4494    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    2.4952   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.6521    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.6716    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.0673   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.7144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.7261    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.0878   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  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
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END

Synonyms

Value	Source
(3beta,5alpha)-4,4-Dimethylcholesta-8,24-dien-3-ol	HMDB
14-Demethyllanosterol	HMDB
4,4-Dimethyl-5 alpha -cholesta-8,24-dien-3 beta -ol	HMDB
4,4-Dimethyl-5-alpha-cholesta-(8,24)-dien-3-beta-ol	HMDB
4,4-Dimethyl-5-alpha-cholesta-8,24-dien-3-beta-ol	HMDB
4,4-Dimethyl-5a-cholesta-8,24-dien-3b-ol	HMDB
4,4-Dimethyl-5alpha -cholesta-8,24-dien-3-beta -ol	HMDB
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol	HMDB
4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol	HMDB
4,4-Dimethyl-8,24-cholestadienol	HMDB
4,4-Dimethylzymosterol	HMDB
4,4-Dimethyl-5-alpha-cholesta-(8,24)-dien-3-beta-ol, (3beta)-isomer	HMDB

Molecular Formula

C₂₉H₄₈O

Average Mass

412.6908

Monoisotopic Mass

412.370516158

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C29H48O/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/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22?,23+,25+,26+,28-,29-/m1/s1

InChI Key

CHGIKSSZNBCNDW-GKBRUXRCSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	7.14	ALOGPS
logP	7.41	ChemAxon
logS	-5.9	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	4	ChemAxon
Refractivity	130.07 m³·mol⁻¹	ChemAxon
Polarizability	53.05 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

Spectra

Not Available

Biological Properties

Cellular Locations

Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191932	Delta(14)-sterol reductase	Enzyme	O76062	Homo sapiens
MMDBp0191933	Methylsterol monooxygenase 1	Unknown	Q15800	Homo sapiens
MMDBp0193337	Delta(24)-sterol reductase	Unknown	Q15392	Homo sapiens
MMDBp0196811	Uncharacterized protein C5orf4	Unknown	Q96IV6

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001286

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022534

KNApSAcK ID

Not Available

Chemspider ID

25994967

KEGG Compound ID

C05108

BioCyc ID

Not Available

BiGG ID

45128

Wikipedia Link

Not Available

METLIN ID

6135

PubChem Compound

50990081

PDB ID

Not Available

ChEBI ID

18364

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Authors unspecified: Ongoing and future developments at the Universal Protein Resource. Nucleic Acids Res. 2011 Jan;39(Database issue):D214-9. doi: 10.1093/nar/gkq1020. Epub 2010 Nov 4. [PubMed:21051339 ]

Showing metabocard for 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol (MMDBc0057082)

MOL for #<Metabolite:0x00007f923d49d5f0>

3D MOL for #<Metabolite:0x00007f923d49d5f0>

3D SDF for #<Metabolite:0x00007f923d49d5f0>

3D-SDF for #<Metabolite:0x00007f923d49d5f0>

PDB for #<Metabolite:0x00007f923d49d5f0>

3D PDB for #<Metabolite:0x00007f923d49d5f0>

SMILES for #<Metabolite:0x00007f923d49d5f0>

INCHI for #<Metabolite:0x00007f923d49d5f0>

Structure for #<Metabolite:0x00007f923d49d5f0>

3D Structure for #<Metabolite:0x00007f923d49d5f0>