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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 11:32:19 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006842

Secondary Accession Numbers

HMDB0000997
HMDB00997
HMDB06842

Metabolite Identification

Common Name

5alpha-Cholesta-7,24-dien-3beta-ol

Description

5alpha-Cholesta-7,24-dien-3beta-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 involved in the biosynthesis of steroids. 5alpha-Cholesta-7,24-dien-3beta-ol is reversibly converted into 5alpha-cholest-7-en-3beta-ol by delta24-sterol reductase (EC 1.3.1.72). 5alpha-Cholesta-7,24-dien-3beta-ol is also converted into zymosterol by cholestenol delta-isomerase (EC 5.3.3.5). 5alpha-Cholesta-7,24-dien-3beta-ol is also converted into 7-Dehydrodesmosterol. 5alpha-Cholesta-7,24-dien-3beta-ol is a substrate for 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase.

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
 9999.9762 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 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
 9998.5497 9999.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9999.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
10000.763310000.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763310001.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.624010001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.624010000.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>
HMDB0006842

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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	HMDB
Cholesta-7,24-dien-3-ol, (3beta)-isomer	HMDB
5alpha-Cholesta-7,24-diene-3beta-ol	HMDB
5Α-cholesta-7,24-diene-3β-ol	HMDB
5alpha-Cholesta-7,24-dien-3beta-ol	HMDB

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.648

Monoisotopic Molecular Weight

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 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0006842)

Disposition

Biological location

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0006842)

Tissue

All Tissues (HMDB: HMDB0006842)

Connective tissue

Adipose tissue (HMDB: HMDB0006842)

Nervous tissue

Hepatic tissue (HMDB: HMDB0006842)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006842)

Source

Endogenous

Endogenous (HMDB: HMDB0006842)

Animal

Animal (HMDB: HMDB0006842)

Exogenous

Food

Food (HMDB: HMDB0006842)

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: HMDB0006842)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006842)

Biochemical pathway

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0006842)
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: HMDB0006842)
Steroid Biosynthesis (PathBank: SMP0087326)
Bloch Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121057)

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (PathBank: SMP0120515)
Desmosterolosis (PathBank: SMP0120692)
Mevalonic Aciduria (PathBank: SMP0120794)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (HMDB: HMDB0006842)
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: HMDB0006842)

Cellular process

Cell signaling (HMDB: HMDB0006842)

Biochemical process

Lipid transport (HMDB: HMDB0006842)

Multicellular process

Inflammatory response (HMDB: HMDB0006842)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006842)

Molecular messenger

Hormone (HMDB: HMDB0006842)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006842)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147 - 151 °C	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	0.00016 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	235.628	30932474
DeepCCS	[M+Na]+	209.739	30932474
AllCCS	[M+H]+	204.0	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholesta-7,24-dien-3beta-ol	[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	2685.6	Standard polar	33892256
5alpha-Cholesta-7,24-dien-3beta-ol	[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	3179.2	Standard non polar	33892256
5alpha-Cholesta-7,24-dien-3beta-ol	[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	3216.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholesta-7,24-dien-3beta-ol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3269.3	Semi standard non polar	33892256
5alpha-Cholesta-7,24-dien-3beta-ol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3499.8	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 - 5alpha-Cholesta-7,24-dien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 10V, Positive-QTOF	splash10-000i-1009000000-c1e502b2b0de9645cff5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 20V, Positive-QTOF	splash10-0a5c-9175000000-5a87d21ba3d15f6d6e54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 40V, Positive-QTOF	splash10-0a4l-9600000000-258a34962417211eae6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 20V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholesta-7,24-dien-3beta-ol 40V, Negative-QTOF	splash10-001i-0009000000-cf419f92ab7dfef8f2f8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)
Endoplasmic reticulum

Biospecimen Locations

Not Available

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

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

CHLSTOL

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Moreau, Jacques P.; Aberhart, Donald J.; Caspi, Eliahu. Synthesis of 5a-cholesta-7,24-dien-3b-ol and cholesta-5,7,24-trien-3b-ol. Journal of Organic Chemistry (1974), 39(14), 2018-23.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase

General function:: Involved in cholestenol delta-isomerase activity
Specific function:: Catalyzes the conversion of Delta(8)-sterols to their corresponding Delta(7)-isomers.
Gene Name:: EBP
Uniprot ID:: Q15125
Molecular weight:: 26352.615

Reactions

Zymosterol intermediate 2 → 5alpha-Cholesta-7,24-dien-3beta-ol	details

Enzyme Details

2. 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

Lathosterol + NADP → 5alpha-Cholesta-7,24-dien-3beta-ol + NADPH + Hydrogen Ion	details

Showing metabocard for 5alpha-Cholesta-7,24-dien-3beta-ol (HMDB0006842)

MOL for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

3D MOL for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

3D SDF for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

3D-SDF for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

PDB for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

3D PDB for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

SMILES for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

INCHI for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

Structure for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

3D Structure for HMDB0006842 (5alpha-Cholesta-7,24-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions