MiMeDB: Showing metabocard for 5a-Cholesta-7,24-dien-3b-ol (MMDBc0048842)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:11:54 UTC

Update Date

2024-04-30 20:37:25 UTC

Metabolite ID

MMDBc0048842

Metabolite Identification

Common Name

5a-Cholesta-7,24-dien-3b-ol

Description

5alpha-cholesta-7,24-dien-3beta-ol, also known as (3β,5α)-cholesta-7,24-dien-3-ol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholesta-7,24-dien-3beta-ol is considered to be a sterol lipid molecule. 5alpha-cholesta-7,24-dien-3beta-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652307202023252D          

 32 35  0  0  0  0            999 V2000
 9999.976210001.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839110000.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9998.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.8391 9997.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264210001.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.4108 9998.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.978710000.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.248210000.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.479010002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.479010001.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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  8 12  2  0  0  0  0
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 12 20  1  0  0  0  0
 20  5  1  6  0  0  0
  9 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0006842
     RDKit          3D
5alpha-Cholesta-7,24-dien-3beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.4081    0.1092   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.3144   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307202023252D          

 32 35  0  0  0  0            999 V2000
 9999.976210001.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0048842

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
PKEPPDGGTSZLBL-SKCNUYALSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.648

> <EXACT_MASS>
384.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81966195494738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.46649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006842
     RDKit          3D
5alpha-Cholesta-7,24-dien-3beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.4081    0.1092   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.3144   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    0.4147    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.4960    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.5888   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3617    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.0596   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8318   -0.3864   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.7728    0.5069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503   -0.5512    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.2583    2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -0.7404    1.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0332   -0.2393    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    0.6310    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.1378    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    0.1580    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0796    0.6941    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -0.2564   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0435    0.3215   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498   -0.8557   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.3628   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -0.2682   -0.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8434    0.8126   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.8819   -0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.0372   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.1706   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -0.0605    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    1.3976    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -0.0267   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008    0.9083   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190   -0.8894   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    1.4448    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832   -0.0048    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950   -0.2987    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.6116    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.5051   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    1.6233    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.3986    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -0.3723    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.0569   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.6560   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.4422   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3585   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.8119    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.5339    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.2566    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.8508    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.8287    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.8265    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.9954    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    2.1627    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    1.2299    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.7649    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791    0.8422    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.7290   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -1.0995    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691    0.9901   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -1.7549   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -0.1836   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -1.8119   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -2.1193   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    1.2843   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.3777   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    1.6244   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.9252    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.7779   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.0912   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.4293   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.8684   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    1.5926    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.8831    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.9161   -0.4250 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  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

HEADER    PROTEIN                                 20-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-20         0                                  
HETATM    1  C   UNK     0    8666.6228669.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338667.071   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368663.209   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638664.768   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8666.6228664.768   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8662.6338662.441   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8663.9638663.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.2978663.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.2938668.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.9598667.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.9598666.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.2938665.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.3018666.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8659.9678665.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8659.9678663.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.3018663.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.6348663.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6348665.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278667.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278666.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918665.836   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9978667.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0918668.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918669.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278670.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.7598670.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7608669.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0958670.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4318669.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8674.7648670.638   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4318668.328   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0    8669.4278669.098   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   18                                                            
CONECT    3   15                                                            
CONECT    4   11                                                            
CONECT    5   20                                                            
CONECT    6   17                                                            
CONECT    7    8   17                                                       
CONECT    8    7   12                                                       
CONECT    9   10   19                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    4   18                                             
CONECT   12   11    8   20                                                  
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    3                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18    7    6                                             
CONECT   18   13   17    2   11                                             
CONECT   19   20   23    9    1                                             
CONECT   20   19   21   12    5                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   32   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0006842
HETATM    1  C1  UNL     1       8.408   0.109  -1.137  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.345   0.314  -0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.552   0.415   1.185  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.405   0.496   0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.002   0.589  -0.039  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.025  -0.362   0.549  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.673  -0.060  -0.073  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.832  -0.386  -1.565  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.506  -0.773   0.507  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.450  -0.551   2.033  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.024  -0.258   2.410  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.677  -0.740   1.207  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.033  -0.239   0.969  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.620   0.631   1.722  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.986   1.138   1.476  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.699   0.158   0.594  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.080   0.694   0.285  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.894  -0.256  -0.507  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.044   0.322  -0.991  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.150  -0.856  -1.680  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.806  -1.363  -1.280  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.945  -0.268  -0.621  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.843   0.813  -1.667  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.636  -0.882  -0.239  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.619  -1.037  -1.294  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.393  -0.171  -1.143  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.208  -0.061   0.150  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.430   1.398   0.515  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.011  -0.027  -2.211  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.201   0.908  -1.212  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.919  -0.889  -0.954  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.664   1.445   1.077  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.883  -0.005   1.870  1.00  0.00           H  
HETATM   34  H6  UNL     1       9.195  -0.299   0.740  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.363   0.612   1.641  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.066   0.505  -1.121  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.621   1.623   0.185  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.328  -1.399   0.228  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.003  -0.372   1.647  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.581   1.057  -0.021  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.875  -0.656  -1.841  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.526   0.442  -2.211  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.290  -1.358  -1.783  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.419  -1.812   0.257  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.711  -1.534   2.522  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.080   0.257   2.386  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.310  -0.851   3.285  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.141   0.829   2.561  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.531  -1.826   1.104  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.060   0.995   2.595  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.958   2.163   0.997  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.587   1.230   2.409  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.857  -0.765   1.217  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.579   0.842   1.274  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.028   1.729  -0.151  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.205  -1.100   0.149  1.00  0.00           H  
HETATM   57  H29 UNL     1      -7.769   0.990  -1.697  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.751  -1.755  -2.001  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.160  -0.184  -2.556  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.281  -1.812  -2.129  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.982  -2.119  -0.475  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.864   1.284  -1.759  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.683   0.378  -2.691  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.133   1.624  -1.421  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.884  -1.925   0.131  1.00  0.00           H  
HETATM   66  H38 UNL     1      -2.053  -0.778  -2.296  1.00  0.00           H  
HETATM   67  H39 UNL     1      -1.231  -2.091  -1.434  1.00  0.00           H  
HETATM   68  H40 UNL     1       0.266  -0.429  -1.977  1.00  0.00           H  
HETATM   69  H41 UNL     1      -0.775   0.868  -1.453  1.00  0.00           H  
HETATM   70  H42 UNL     1       1.181   1.593   1.261  1.00  0.00           H  
HETATM   71  H43 UNL     1      -0.505   1.883   0.857  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.709   1.916  -0.425  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41   42   43
CONECT    9   10   27   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   27   49
CONECT   13   14   14   24
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   22   53
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0006842
     RDKit          3D
5alpha-Cholesta-7,24-dien-3beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.4081    0.1092   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.3144   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    0.4147    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.4960    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.5888   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3617    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.0596   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8318   -0.3864   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.7728    0.5069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503   -0.5512    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.2583    2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -0.7404    1.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0332   -0.2393    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    0.6310    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.1378    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    0.1580    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0796    0.6941    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -0.2564   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0435    0.3215   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498   -0.8557   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.3628   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -0.2682   -0.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8434    0.8126   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.8819   -0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.0372   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.1706   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -0.0605    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    1.3976    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -0.0267   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008    0.9083   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190   -0.8894   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    1.4448    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832   -0.0048    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950   -0.2987    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.6116    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.5051   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    1.6233    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.3986    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -0.3723    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.0569   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.6560   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.4422   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3585   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.8119    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.5339    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.2566    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.8508    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.8287    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.8265    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.9954    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    2.1627    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    1.2299    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.7649    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791    0.8422    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.7290   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -1.0995    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691    0.9901   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -1.7549   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -0.1836   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -1.8119   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -2.1193   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    1.2843   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.3777   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    1.6244   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.9252    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.7779   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.0912   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.4293   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.8684   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    1.5926    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.8831    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.9161   -0.4250 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  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

Synonyms

Value	Source
(3beta,5alpha)-Cholesta-7,24-dien-3-ol	ChEBI
Cholesta-7,24-dien-3-ol	ChEBI
(3b,5a)-Cholesta-7,24-dien-3-ol	Generator
(3β,5α)-Cholesta-7,24-dien-3-ol	Generator
5a-Cholesta-7,24-dien-3b-ol	Generator
5α-Cholesta-7,24-dien-3β-ol	Generator
5 alpha-Cholesta-7,24-dien-3 beta-ol	MeSH
Cholesta-7,24-dien-3-ol, (3beta)-isomer	MeSH
5alpha-Cholesta-7,24-dien-3beta-ol	HMDB
5alpha-Cholesta-7,24-diene-3beta-ol	HMDB
5α-Cholesta-7,24-diene-3β-ol	HMDB

Molecular Formula

C₂₇H₄₄O

Average Mass

384.648

Monoisotopic Mass

384.339216037

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

651-54-7

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

InChI Key

PKEPPDGGTSZLBL-SKCNUYALSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:16290 )
Cholesterol and derivatives (LMST01010206 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	7.4	ALOGPS
logP	6.71	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	121.47 m³·mol⁻¹	ChemAxon
Polarizability	49.82 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1009000000-c1e502b2b0de9645cff5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9175000000-5a87d21ba3d15f6d6e54	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9600000000-258a34962417211eae6b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0009000000-cf419f92ab7dfef8f2f8	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0192567	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Unknown	Q15125	Homo sapiens
MMDBp0193337	Delta(24)-sterol reductase	Unknown	Q15392	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000668	5a-Cholesta-7,24-dien-3b-ol	Lathosterol	cytochrome P450, family 7, subfamily A, polypeptide 1	VMH	17984220 19520779 19520780
MMDBr0000846	zymosterol intermediate 2	5a-Cholesta-7,24-dien-3b-ol	emopamil binding protein (sterol isomerase)	VMH	10391219
MMDBr0002713	Lathosterol	5a-Cholesta-7,24-dien-3b-ol	24-dehydrocholesterol reductase	VMH	7946524
MMDBr0009536	zymosterol intermediate 2	5a-Cholesta-7,24-dien-3b-ol	emopamil binding protein (sterol isomerase)	VMH	30371894

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	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006842

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024115

KNApSAcK ID

Not Available

Chemspider ID

4573588

KEGG Compound ID

C05439

BioCyc ID

5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5928

PubChem Compound

5459827

PDB ID

Not Available

ChEBI ID

16290

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Reddy JK, Mannaerts GP: Peroxisomal lipid metabolism. Annu Rev Nutr. 1994;14:343-70. doi: 10.1146/annurev.nu.14.070194.002015. [PubMed:7946524 ]
Braverman N, Lin P, Moebius FF, Obie C, Moser A, Glossmann H, Wilcox WR, Rimoin DL, Smith M, Kratz L, Kelley RI, Valle D: Mutations in the gene encoding 3 beta-hydroxysteroid-delta 8, delta 7-isomerase cause X-linked dominant Conradi-Hunermann syndrome. Nat Genet. 1999 Jul;22(3):291-4. doi: 10.1038/10357. [PubMed:10391219 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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Showing metabocard for 5a-Cholesta-7,24-dien-3b-ol (MMDBc0048842)

MOL for #<Metabolite:0x00007fed15eb9178>

3D MOL for #<Metabolite:0x00007fed15eb9178>

3D SDF for #<Metabolite:0x00007fed15eb9178>

3D-SDF for #<Metabolite:0x00007fed15eb9178>

PDB for #<Metabolite:0x00007fed15eb9178>

3D PDB for #<Metabolite:0x00007fed15eb9178>

SMILES for #<Metabolite:0x00007fed15eb9178>

INCHI for #<Metabolite:0x00007fed15eb9178>

Structure for #<Metabolite:0x00007fed15eb9178>

3D Structure for #<Metabolite:0x00007fed15eb9178>